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

• ChemBase ID: 207315
• Molecular Formular: C26H30O12
• Molecular Mass: 534.5092
• Monoisotopic Mass: 534.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2oc(=O)cc(c2cc1)CCC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCc1cc(=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/C26H30O12/c1-6-7-17-10-22(31)37-20-11-18(8-9-19(17)20)36-26-25(35-16(5)30)24(34-15(4)29)23(33-14(3)28)21(38-26)12-32-13(2)27/h8-11,21,23-26H,6-7,12H2,1-5H3/t21-,23-,24+,25-,26-/m1/s1
• InChIKey: HXXOYWHFIPTEDY-XDXGNBCUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263225
• PubChem CID: 16401822

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1647599
• LogD (pH = 7.4): 2.1647599
• Log P: 2.1647599
• Molar Refractivity: 125.7639 cm^3
• Polarizability: 50.94769 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