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Home> Encyclopedia > Hot Product Listed 1   > 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-a4,a4,a5,a5-tetraphenyl-, (4R,5R)-
93379-48-7 structure

1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-a4,a4,a5,a5-tetraphenyl-, (4R,5R)-

Iupac Name:[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CAS No.:93379-48-7
Molecular Weight:466.577
Molecular Formula:C31H30O4 (isomer)
Names and Identifiers
Synonyms

(-)-(r,r)-taddol (-)-2,3-o-isopropylidene-1,1,4,4-tetraphenyl-l-threitol (-)-4,5-bis[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane (-)-taddol (-)-trans-a,a'-(2,2-Dimethyl-1,3-dioxane-4,5-diyl)bis(diphenylmethanol) (-)-trans-alpha,alpha'-(2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol) (2R,3R)-(-)-1,1,4,4-Tetraphenyl-2,3-(2-propylidenedioxy)butane-1,4-diol (2r,3r)-2,3-o-isopropylidene-1,1,4,4-tetraphenyl-1,2,3,4-butanetetrol (4r,5r)-(-)-2,2-dimethyl-tetraphenyl-1,3-dioxolane-4,5-dimethanol (4R,5R)-2,2-Dimethyl-a,a,a',a'-tetraphenyl-1,3-dioxolane-4,5-dimethanol (4r,5r)-2,2-dimethyl-alpha, alpha, alpha', alpha'-tetraphenyldioxolane-4,5-dimethanol (4r,5r)-2,2-dimethyl-alpha,alpha,alpha',alpha'-tetraphenyldioxolane-4,5-dimethanol, 97% (4r,5r)-4,5-bis(diphenylhydroxymethyl)-2,2-dimethyl-1,3-dioxolane (R,R)-Taddol [(4r,5r)-2,2-dimethyl-1,3-dioxolane-4,5-diyl]bis(diphenylmethanol) [(4r,5r)-2,2-dimethyl-5-[oxidanyl(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenyl-methanol 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-a,a,a',a'-tetraphenyl-, (4R,5R)- (9CI) 1,3-Dioxolane-4,5-dimethanol,2,2-dimethyl-a,a,a',a'-tetraphenyl-, (4R-trans)- A844576 AB1011167 AC-27904 AJ-38840 ak-54572 AX8001994 c-22663 CD-566 DTXSID30369334 KM3189 mfcd00064467 MOLPORT-003-928-840 NCGC00090592-02 OR008761 or8725 OWVIRVJQDVCGQX-VSGBNLITSA-N RTR-029251 SC-49170 SCHEMBL2504692 ST24033381 ST50306945 taddol W-204081 ZINC2539295 zx-at021652

Inchi
InChI=1S/C31H30O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28,32-33H,1-2H3/t27-,28-/m1/s1
InChkey
OWVIRVJQDVCGQX-VSGBNLITSA-N
Canonical Smiles
CC1(OC(C(O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C
Properties
Appearance
white to light yellow crystal powder
Density
1.2
Melting Point
192-195℃
Boiling Point
633.2°Cat760mmHg
Refractive Index
-69 ° (C=1, CHCl3)
Flash Point
336.7°C
Alpha
-65.5 º (C=1, CHCL3)
Solubility
Insoluble
Stability
Stable under normal temperatures and pressures.
HS Code
29329970
Storage temp
Store in a cool, dry place. Keep container closed when not in use.
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/38
Safety Statements
S24/25
Specification

The IUPAC name of (-)-Taddol is [(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol. With the CAS registry number 93379-48-7, it is also named as The product's categories are chiral, asymmetric synthesis, biochemistry, dioxanes & dioxolanes, o-substituted sugars, sugar alcohols, sugars and synthetic organic chemistry. (-)-Taddol is a white to light yellow crystal powder which is stable at room temperature in closed containers under normal storage and handling conditions. It should be stored in a tightly closed container and in a cool, dry, well-ventilated area away from incompatible substances.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.6; (4)ACD/LogD (pH 7.4): 9.6; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 7.4): 3991417.5; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.615; (12)Molar Refractivity: 135.71 cm3; (13)Molar Volume: 388.7 cm3; (14)Polarizability: 53.79×10-24 cm3; (15)Surface Tension: 51.2 dyne/cm; (16)Enthalpy of Vaporization: 98.38 kJ/mol; (17)Vapour Pressure: 6.69E-17 mmHg at 25°C; (18)Rotatable Bond Count: 6; (19)Exact Mass: 466.214409; (20)MonoIsotopic Mass: 466.214409; (21)Topological Polar Surface Area: 58.9; (22)Heavy Atom Count: 35.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES: OC(c1ccccc1)(c2ccccc2)[C@@H]3OC(O[C@H]3C(O)(c4ccccc4)c5ccccc5)(C)C;
2. InChI: InChI=1/C31H30O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28,32-33H,1-2H3/t27-,28-/m1/s1.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Precursor and Product
Computational chemical data
  • Molecular Weight:466.577g/mol
  • Molecular Formula:C31H30O4
  • Compound Is Canonicalized:True
  • Exact Mass:466.214
  • Monoisotopic Mass:466.214
  • Complexity:574
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.9A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGAAAAAAAABVAAAGgAACAAADFSgmAIyCIAABgCA AiBCAAACAAAgAAAIiAAACIgZJiKAERCicAAlwAEPmAfAwPAOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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