3-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 189055
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(c(c(c1)OC)OC)OC)cc3)CCCC2
• Canonical SMILES: COc1cc(COc2ccc3c(c2)oc(=O)c2c3CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C23H24O6/c1-25-20-10-14(11-21(26-2)22(20)27-3)13-28-15-8-9-17-16-6-4-5-7-18(16)23(24)29-19(17)12-15/h8-12H,4-7,13H2,1-3H3
• InChIKey: CMKIGTJOOGOICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[(3,4,5-trimethoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164244965
• PubChem CID: 1325590

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9975042
• LogD (pH = 7.4): 3.9975042
• Log P: 3.9975042
• Molar Refractivity: 108.0529 cm^3
• Polarizability: 42.006245 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds