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Home> Encyclopedia > Hot Product Listed 7   > 7H-Furo[3,2-g][1]benzopyran-7-one,2-[1-(b-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-,(2R)-
495-31-8 structure

7H-Furo[3,2-g][1]benzopyran-7-one,2-[1-(b-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-,(2R)-

Iupac Name:(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,
3-dihydrofuro[3,2-g]chromen-7-one
CAS No.:495-31-8
Molecular Weight:408.39916
Molecular Formula:C20H24O9 (isomer)
Names and Identifiers
Synonyms

(+)-Marmesinin (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 7H-Furo[3,2-g][1]benzopyran-7-one,2-[1-(b-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-,(R)- Nodakenetin, b-D-glucopyranoside NODAKENIN Nodakenin (8CI) Nodakenin, 98%, from Angelica decursiva (Miq.) Franch. & Sav.

Inchi
InChI=1/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)14(7-21)28-19)11-8-26-13-6-12-9(5-10(11)13)3-4-15(22)27-12/h3-6,11,14,16-19,21,23-25H,7-8H2,1-2H3/t11?,14-,16-,17+,18-,19+/m1/s1
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
Isomers Smiles
CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@
H](O4)CO)O)O)O
Properties
Density
1.51
Melting Point
melting at 216°
Boiling Point
635.4°Cat760mmHg
Vapour
5.12E-17mmHg at 25°C
Refractive Index
1.65
Flash Point
225.4°C
Alpha
D30 +56.6°
HS Code
29389090
Safety and Handling
Safety Statements
24/25
Specification

The cas register number of Nodakenin is 495-31-8. It also can be called as (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one and the IUPAC Name about this chemical is (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one. 

Physical properties about Nodakenin are: (1)ACD/LogP: -0.66; (2)ACD/LogD (pH 5.5): -0.66; (3)ACD/LogD (pH 7.4): -0.66; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.38; (7)ACD/KOC (pH 7.4): 10.38; (8)#H bond acceptors: 9; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 90.91Å2; (12)Index of Refraction: 1.65; (13)Molar Refractivity: 98.44 cm3; (14)Molar Volume: 269.5 cm3; (15)Polarizability: 39.02x10-24cm3; (16)Surface Tension: 76.3 dyne/cm; (17)Enthalpy of Vaporization: 98.69 kJ/mol; (18)Boiling Point: 635.4 °C at 760 mmHg; (19)Vapour Pressure: 5.12E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2Oc1cc3OCC(c3cc1/C=C/2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C
(2)InChI: InChI=1/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)14(7-21)28-19)11-8-26-13-6-12-9(5-10(11)13)3-4-15(22)27-12/h3-6,11,14,16-19,21,23-25H,7-8H2,1-2H3/t11?,14-,16-,17+,18-,19+/m1/s1
(3)InChIKey: VZHKHKSASHTEAE-HITRCLMTBV
(4)Std. InChI: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)14(7-21)28-19)11-8-26-13-6-12-9(5-10(11)13)3-4-15(22)27-12/h3-6,11,14,16-19,21,23-25H,7-8H2,1-2H3/t11?,14-,16-,17+,18-,19+/m1/s1
(5)Std. InChIKey: VZHKHKSASHTEAE-HITRCLMTSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:408.39916g/mol
  • Molecular Formula:C20H24O9
  • Exact Mass:408.142032
  • Monoisotopic Mass:408.142032
  • Complexity:650
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:135
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-28-85249238
  • Fax:86-28-85377358
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:86-28-81700200
  • Fax:86-28-81700200
  • Tel:310 323 9232 +1 609.683.1117
  • Fax:310 323 9434 1 732.274.0049
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