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

• ChemBase ID: 207473
• Molecular Formular: C27H32O12
• Molecular Mass: 548.53578
• Monoisotopic Mass: 548.18937646
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCc1cc(=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/C27H32O12/c1-7-8-18-11-22(32)39-23-13(2)20(10-9-19(18)23)37-27-26(36-17(6)31)25(35-16(5)30)24(34-15(4)29)21(38-27)12-33-14(3)28/h9-11,21,24-27H,7-8,12H2,1-6H3/t21-,24-,25+,26-,27-/m1/s1
• InChIKey: XUZASKXKTDZLAB-BYBMWWPSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263383
• PubChem CID: 16401847

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6781812
• LogD (pH = 7.4): 2.6781812
• Log P: 2.6781812
• Molar Refractivity: 130.8051 cm^3
• Polarizability: 52.700436 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds