(1S,2R,6S)-6-(acetyloxy)-2-[bis(4-methoxyphenyl)(phenyl)methoxy]-4-(methoxycarbonyl)cyclohex-3-en-1-yl benzoate

• ChemBase ID: 159144
• Molecular Formular: C38H36O9
• Molecular Mass: 636.68704
• Monoisotopic Mass: 636.23593273
• SMILES: [C@@H]1([C@H]([C@H](CC(=C1)C(=O)OC)OC(=O)C)OC(=O)c1ccccc1)OC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)O[C@@H]1C=C(C[C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)C(=O)OC
• InChI: InChI=1S/C38H36O9/c1-25(39)45-33-23-27(36(40)44-4)24-34(35(33)46-37(41)26-11-7-5-8-12-26)47-38(28-13-9-6-10-14-28,29-15-19-31(42-2)20-16-29)30-17-21-32(43-3)22-18-30/h5-22,24,33-35H,23H2,1-4H3/t33-,34+,35-/m0/s1
• InChIKey: AGFANOADWIIWSA-XFQWPLCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6S)-6-(acetyloxy)-2-[bis(4-methoxyphenyl)(phenyl)methoxy]-4-(methoxycarbonyl)cyclohex-3-en-1-yl benzoate
• IUPAC Traditional name: (1S,2R,6S)-6-(acetyloxy)-2-[bis(4-methoxyphenyl)(phenyl)methoxy]-4-(methoxycarbonyl)cyclohex-3-en-1-yl benzoate
• Synonyms: 5-O-Acetyl-4-O-benzyloyl-3-O-dimethyloxytrityl-shikimic Acid Methyl Ester

Database IDs

• PubChem SID: 162253279
• PubChem CID: 71312824

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.160318
• LogD (pH = 7.4): 7.160318
• Log P: 7.160318
• Molar Refractivity: 175.4307 cm^3
• Polarizability: 68.21915 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: White Solid (foam)