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

• ChemBase ID: 207470
• Molecular Formular: C26H30O12
• Molecular Mass: 534.5092
• Monoisotopic Mass: 534.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c2c(cc(=O)oc2cc(c1)C)CC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)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/C26H30O12/c1-7-17-10-21(31)36-18-8-12(2)9-19(22(17)18)37-26-25(35-16(6)30)24(34-15(5)29)23(33-14(4)28)20(38-26)11-32-13(3)27/h8-10,20,23-26H,7,11H2,1-6H3/t20-,23-,24+,25-,26-/m1/s1
• InChIKey: WRXNVPRYUWPZJK-DDLBMNSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263380
• PubChem CID: 16401846

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2336125
• LogD (pH = 7.4): 2.2336125
• Log P: 2.2336125
• Molar Refractivity: 126.2041 cm^3
• Polarizability: 50.87762 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