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

• ChemBase ID: 207437
• Molecular Formular: C26H24O10
• Molecular Mass: 496.46276
• Monoisotopic Mass: 496.13694697
• SMILES: [C@@H]1([C@@H]([C@H](OC(=O)C)CO[C@H]1Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC[C@H]([C@H]1OC(=O)C)OC(=O)C)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H24O10/c1-14(27)32-22-13-31-26(25(34-16(3)29)24(22)33-15(2)28)35-18-9-10-19-20(17-7-5-4-6-8-17)12-23(30)36-21(19)11-18/h4-12,22,24-26H,13H2,1-3H3/t22-,24-,25+,26+/m1/s1
• InChIKey: VSDDSBSJVSEXOW-BPHNFWMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263347
• PubChem CID: 16401838

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.598636
• LogD (pH = 7.4): 2.598636
• Log P: 2.598636
• Molar Refractivity: 130.7186 cm^3
• Polarizability: 48.600674 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds