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

• ChemBase ID: 189022
• Molecular Formular: C29H36O6
• Molecular Mass: 480.59254
• Monoisotopic Mass: 480.25118887
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)CCCCCC)OCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cc(OC)c(c(c1)OC)OC)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C29H36O6/c1-5-6-7-8-11-20-16-23-21-12-9-10-13-22(21)29(30)35-25(23)17-24(20)34-18-19-14-26(31-2)28(33-4)27(15-19)32-3/h14-17H,5-13,18H2,1-4H3
• InChIKey: JTSXDWIFHSXFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-3-[(3,4,5-trimethoxyphenyl)methoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2-hexyl-3-[(3,4,5-trimethoxyphenyl)methoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164244932
• PubChem CID: 1789158

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.733769
• LogD (pH = 7.4): 6.733769
• Log P: 6.733769
• Molar Refractivity: 136.0991 cm^3
• Polarizability: 52.967937 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds