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Home> Hot Product Listed P   > Phenol,2-[1,3-bis[(3,4-dimethoxyphenyl)methyl]hexahydro-2-pyrimidinyl]-
12650-69-0 structure

Phenol,2-[1,3-bis[(3,4-dimethoxyphenyl)methyl]hexahydro-2-pyrimidinyl]-

Iupac Name:9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CAS No.:12650-69-0
Molecular Weight:500.62
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

2-[1,3-bis[(3,4-dimethoxyphenyl)methyl]-1,3-diazinan-2-yl]ph 2-[1,3-bis[(3,4-dimethoxyphenyl)methyl]-1,3-diazinan-2-yl]phenol AC1L9CZG DTXSID40329065 NSC 87178 Phenol,o-(hexahydro-1,3-diveratryl-2-pyrimidinyl)- (7CI,8CI) ZINC19325983

Inchi
InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
InChkey
MINDHVHHQZYEEK-HBBNESRFSA-N
Canonical Smiles
CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O
Isomers Smiles
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)
OCCCCCCCCC(=O)O)/C)[C@H](C)O
Properties
Melting Point
77-780C
Vapour
5.91E-21mmHg at 25°C
Refractive Index
1.524
Flash Point
90.3°C
Alpha
D20 -19.3° (c = 1 in methanol)
Safety and Handling
Safety Statements
S2
Reach Info
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

Computational chemical data
  • Molecular Weight:500.62g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:500.299
  • Monoisotopic Mass:500.299
  • Complexity:694
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:146A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4PAAAAAAAAAAAAAAAEgAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCI AiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALIQPI6OyOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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