[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 211860
• Molecular Formular: C30H30O12
• Molecular Mass: 582.552
• Monoisotopic Mass: 582.1737264
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)cc3c2ccccc2)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H30O12/c1-15-23(12-11-21-22(13-25(35)42-26(15)21)20-9-7-6-8-10-20)40-30-29(39-19(5)34)28(38-18(4)33)27(37-17(3)32)24(41-30)14-36-16(2)31/h6-13,24,27-30H,14H2,1-5H3/t24-,27+,28+,29-,30-/m1/s1
• InChIKey: FVIYMFLSCLYVDO-YXRRNMOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164267770
• PubChem CID: 16404115

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9228477
• LogD (pH = 7.4): 2.9228477
• Log P: 2.9228477
• Molar Refractivity: 150.8738 cm^3
• Polarizability: 56.70696 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds