[3,4,5-tris(acetyloxy)-6-({2-chloro-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 212806
• Molecular Formular: C27H25ClO12
• Molecular Mass: 576.9332
• Monoisotopic Mass: 576.10345392
• SMILES: [C@H]1([C@H]([C@H]([C@@H](O[C@@H]1Oc1cc2c(c3c(c(=O)o2)cccc3)cc1Cl)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(=O)c4c(c3cc2Cl)cccc4)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H25ClO12/c1-12(29)34-11-22-23(35-13(2)30)24(36-14(3)31)25(37-15(4)32)27(40-22)39-21-10-20-18(9-19(21)28)16-7-5-6-8-17(16)26(33)38-20/h5-10,22-25,27H,11H2,1-4H3/t22-,23-,24-,25+,27-/m0/s1
• InChIKey: XXRPMXPYXTZFAD-WOKGGPCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-({2-chloro-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-({2-chloro-6-oxobenzo[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164268716
• PubChem CID: 71753251

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7222404
• LogD (pH = 7.4): 2.7222404
• Log P: 2.7222404
• Molar Refractivity: 132.4752 cm^3
• Polarizability: 54.696655 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