[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

• ChemBase ID: 305711
• Molecular Formular: C22H26O7
• Molecular Mass: 402.43764
• Monoisotopic Mass: 402.16785317
• SMILES: [C@@H]1(Cc2ccc(c(c2)OC)O)[C@@H]([C@H](OC1)c1ccc(c(c1)OC)O)COC(=O)C
• Canonical SMILES: COc1cc(ccc1O)C[C@H]1CO[C@@H]([C@H]1COC(=O)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H26O7/c1-13(23)28-12-17-16(8-14-4-6-18(24)20(9-14)26-2)11-29-22(17)15-5-7-19(25)21(10-15)27-3/h4-7,9-10,16-17,22,24-25H,8,11-12H2,1-3H3/t16-,17-,22+/m0/s1
• InChIKey: LVYMIYJFCKIBMR-PNLZDCPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
• IUPAC Traditional name: [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
• Synonyms: Lariciresinol acetate

Database IDs

• CAS Number: 79114-77-5

CALCULATED PROPERTIES

• Acid pKa: 9.7513
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7464116
• LogD (pH = 7.4): 2.7445166
• Log P: 2.7464356
• Molar Refractivity: 106.3451 cm^3
• Polarizability: 41.585777 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid