(1R)-2-(benzoyloxy)-1-[(4S,5S)-5-[(1R)-1,2-bis(benzoyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl benzoate

• ChemBase ID: 181731
• Molecular Formular: C37H34O10
• Molecular Mass: 638.65986
• Monoisotopic Mass: 638.21519729
• SMILES: [C@@H]1([C@@H](OC(O1)(C)C)[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]([C@@H]1OC(O[C@H]1[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1)(C)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C37H34O10/c1-37(2)46-31(29(44-35(40)27-19-11-5-12-20-27)23-42-33(38)25-15-7-3-8-16-25)32(47-37)30(45-36(41)28-21-13-6-14-22-28)24-43-34(39)26-17-9-4-10-18-26/h3-22,29-32H,23-24H2,1-2H3/t29-,30-,31+,32+/m1/s1
• InChIKey: BCXDEEKFVGSDHS-ZRTHHSRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-(benzoyloxy)-1-[(4S,5S)-5-[(1R)-1,2-bis(benzoyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl benzoate
• IUPAC Traditional name: (1R)-2-(benzoyloxy)-1-[(4S,5S)-5-[(1R)-1,2-bis(benzoyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl benzoate

Database IDs

• PubChem SID: 164237641
• PubChem CID: 16395267

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.953605
• LogD (pH = 7.4): 7.953605
• Log P: 7.953605
• Molar Refractivity: 169.8986 cm^3
• Polarizability: 66.68302 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds