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

• ChemBase ID: 204977
• 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)cc(c2cc1)CC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)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/C25H28O12/c1-6-16-9-21(30)36-19-10-17(7-8-18(16)19)35-25-24(34-15(5)29)23(33-14(4)28)22(32-13(3)27)20(37-25)11-31-12(2)26/h7-10,20,22-25H,6,11H2,1-5H3/t20-,22-,23+,24-,25-/m1/s1
• InChIKey: ZROBFGFYYIZSQW-PRDVQWLOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260887
• PubChem CID: 16401266

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7201911
• LogD (pH = 7.4): 1.7201911
• Log P: 1.7201911
• Molar Refractivity: 121.1629 cm^3
• Polarizability: 49.125977 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