6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193314
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc3)CCCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H22O7/c1-26-19-10-13(11-20(27-2)21(19)28-3)22(24)29-14-8-9-16-15-6-4-5-7-17(15)23(25)30-18(16)12-14/h8-12H,4-7H2,1-3H3
• InChIKey: AIEVXOBTXSGITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249224
• PubChem CID: 1308920

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.092138
• LogD (pH = 7.4): 4.092138
• Log P: 4.092138
• Molar Refractivity: 108.78 cm^3
• Polarizability: 42.07629 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds