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

• ChemBase ID: 207699
• Molecular Formular: C26H30O12
• Molecular Mass: 534.5092
• Monoisotopic Mass: 534.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=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/C26H30O12/c1-7-17-10-21(31)38-22-12(2)19(9-8-18(17)22)36-26-25(35-16(6)30)24(34-15(5)29)23(33-14(4)28)20(37-26)11-32-13(3)27/h8-10,20,23-26H,7,11H2,1-6H3/t20-,23-,24+,25-,26-/m1/s1
• InChIKey: DRTWYOMLVCKCMG-DDLBMNSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263609
• PubChem CID: 16401901

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: 50.87758 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