[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 200131
• Molecular Formular: C26H28O12
• Molecular Mass: 532.49332
• Monoisotopic Mass: 532.15807634
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1cc2oc(=O)c3c(c2cc1)CCC3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCC2)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H28O12/c1-12(27)32-11-21-22(33-13(2)28)23(34-14(3)29)24(35-15(4)30)26(38-21)36-16-8-9-18-17-6-5-7-19(17)25(31)37-20(18)10-16/h8-10,21-24,26H,5-7,11H2,1-4H3/t21-,22+,23+,24-,26-/m1/s1
• InChIKey: ZBYDOGVAOZEPSJ-IUSCBXDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164256041
• PubChem CID: 16399570

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6520157
• LogD (pH = 7.4): 1.6520157
• Log P: 1.6520157
• Molar Refractivity: 123.7178 cm^3
• Polarizability: 50.241596 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds