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

• ChemBase ID: 206225
• Molecular Formular: C25H28O12
• Molecular Mass: 520.48262
• Monoisotopic Mass: 520.15807634
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1cc2oc(=O)c(c(c2cc1)C)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c(c3C)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H28O12/c1-11-12(2)24(30)36-19-9-17(7-8-18(11)19)35-25-23(34-16(6)29)22(33-15(5)28)21(32-14(4)27)20(37-25)10-31-13(3)26/h7-9,20-23,25H,10H2,1-6H3/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: VHGVNYJEZVVZRL-LEKAPFLCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262135
• PubChem CID: 16401557

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.671173
• LogD (pH = 7.4): 1.671173
• Log P: 1.671173
• Molar Refractivity: 120.919 cm^3
• Polarizability: 49.125866 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds