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

• ChemBase ID: 193741
• Molecular Formular: C31H30O9S
• Molecular Mass: 578.6295
• Monoisotopic Mass: 578.16105354
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)SCC)OC(=O)C)OC(=O)c1ccccc1
• Canonical SMILES: CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C31H30O9S/c1-3-41-31-27(37-20(2)32)26(40-30(35)23-17-11-6-12-18-23)25(39-29(34)22-15-9-5-10-16-22)24(38-31)19-36-28(33)21-13-7-4-8-14-21/h4-18,24-27,31H,3,19H2,1-2H3/t24-,25-,26+,27-,31+/m1/s1
• InChIKey: BLIPVUUPEPRZMG-DOMIEJOPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249651
• PubChem CID: 11961527

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.6016335
• LogD (pH = 7.4): 6.6016335
• Log P: 6.6016335
• Molar Refractivity: 150.2101 cm^3
• Polarizability: 59.513165 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds