[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 199781
• Molecular Formular: C27H30O12
• Molecular Mass: 546.5199
• Monoisotopic Mass: 546.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c2c3c(c(=O)oc2cc(c1)C)CCC3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c2CCCc2c(=O)o3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H30O12/c1-12-9-19-22(17-7-6-8-18(17)26(32)37-19)20(10-12)38-27-25(36-16(5)31)24(35-15(4)30)23(34-14(3)29)21(39-27)11-33-13(2)28/h9-10,21,23-25,27H,6-8,11H2,1-5H3/t21-,23-,24+,25-,27-/m1/s1
• InChIKey: BRCZNBQDTXWHFH-VRCQNKPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164255691
• PubChem CID: 16399478

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.165437
• LogD (pH = 7.4): 2.165437
• Log P: 2.165437
• Molar Refractivity: 128.759 cm^3
• Polarizability: 51.99336 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