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

• ChemBase ID: 211574
• Molecular Formular: C31H32O13
• Molecular Mass: 612.57798
• Monoisotopic Mass: 612.18429108
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H32O13/c1-15-24(12-11-22-23(13-26(36)44-27(15)22)20-7-9-21(37-6)10-8-20)42-31-30(41-19(5)35)29(40-18(4)34)28(39-17(3)33)25(43-31)14-38-16(2)32/h7-13,25,28-31H,14H2,1-6H3/t25-,28+,29+,30-,31-/m1/s1
• InChIKey: UUCRIJLFBUXYNN-PLZPULBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-(4-methoxyphenyl)-8-methyl-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-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164267484
• PubChem CID: 16403947

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.7651765
• LogD (pH = 7.4): 2.7651765
• Log P: 2.7651765
• Molar Refractivity: 157.337 cm^3
• Polarizability: 59.257053 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds