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

• ChemBase ID: 305680
• Molecular Formular: C22H26O8
• Molecular Mass: 418.43704
• Monoisotopic Mass: 418.16276779
• SMILES: [C@]1(Cc2ccc(c(c2)OC)O)([C@@H]([C@H](OC1)c1ccc(c(c1)OC)O)COC(=O)C)O
• Canonical SMILES: COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@H]1COC(=O)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H26O8/c1-13(23)29-11-16-21(15-5-7-18(25)20(9-15)28-3)30-12-22(16,26)10-14-4-6-17(24)19(8-14)27-2/h4-9,16,21,24-26H,10-12H2,1-3H3/t16-,21-,22-/m1/s1
• InChIKey: YCWJRVPTFUUJIS-NPFVIJTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
• IUPAC Traditional name: [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
• Synonyms: 9-O-Acetylolivil; Olivil monoacetate

Database IDs

• CAS Number: 1016974-78-9

CALCULATED PROPERTIES

• Acid pKa: 9.712118
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.9261423
• LogD (pH = 7.4): 1.9240686
• Log P: 1.9261688
• Molar Refractivity: 107.4354 cm^3
• Polarizability: 42.238426 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder