(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 304810
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: [C@]1(Cc2ccc(c(c2)OC)O)([C@@H]([C@H](OC1)c1ccc(c(c1)OC)O)CO)O
• Canonical SMILES: COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1
• InChIKey: BVHIKUCXNBQDEM-JSNMRZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: (3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
• Synonyms: Vladinol C; Olivil

Database IDs

• CAS Number: 2955-23-9

CALCULATED PROPERTIES

• Acid pKa: 9.712118
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.485017
• LogD (pH = 7.4): 1.4829432
• Log P: 1.4850434
• Molar Refractivity: 98.2839 cm^3
• Polarizability: 38.388557 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5