(2R,3R,4R,5R,6S)-3-(benzoyloxy)-2-[(benzoyloxy)methyl]-6-(ethylsulfanyl)-5-hydroxyoxan-4-yl benzoate

• ChemBase ID: 215668
• Molecular Formular: C29H28O8S
• Molecular Mass: 536.59282
• Monoisotopic Mass: 536.15048886
• SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)SCC)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H28O8S/c1-2-38-29-23(30)25(37-28(33)21-16-10-5-11-17-21)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23-,24-,25-,29+/m1/s1
• InChIKey: SXHICFCNNPHJHW-LPSUVQJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6S)-3-(benzoyloxy)-2-[(benzoyloxy)methyl]-6-(ethylsulfanyl)-5-hydroxyoxan-4-yl benzoate
• IUPAC Traditional name: (2R,3R,4R,5R,6S)-3-(benzoyloxy)-2-[(benzoyloxy)methyl]-6-(ethylsulfanyl)-5-hydroxyoxan-4-yl benzoate

Database IDs

• PubChem SID: 164271578
• PubChem CID: 16406234

CALCULATED PROPERTIES

• Acid pKa: 12.789924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.160508
• LogD (pH = 7.4): 6.1605062
• Log P: 6.160508
• Molar Refractivity: 141.0586 cm^3
• Polarizability: 55.669193 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds