[3,4,5-tris(acetyloxy)-6-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 200914
• Molecular Formular: C27H29ClO12
• Molecular Mass: 580.96496
• Monoisotopic Mass: 580.13475405
• 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/C27H29ClO12/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/h9-10,22-25,27H,5-8,11H2,1-4H3/t22-,23-,24+,25-,27+/m0/s1
• InChIKey: MSFMMJSYVUWAEJ-GAYSTUHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-({2-chloro-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164256824
• PubChem CID: 71753170

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.700629
• LogD (pH = 7.4): 2.700629
• Log P: 2.700629
• Molar Refractivity: 133.1236 cm^3
• Polarizability: 54.027847 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