8-hexyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 188934
• Molecular Formular: C28H34O6
• Molecular Mass: 466.56596
• Monoisotopic Mass: 466.23553881
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cc(OC)c(c(c1)OC)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H34O6/c1-5-6-7-8-10-19-15-22-20-11-9-12-21(20)28(29)34-24(22)16-23(19)33-17-18-13-25(30-2)27(32-4)26(14-18)31-3/h13-16H,5-12,17H2,1-4H3
• InChIKey: XLHXUXNJMCNORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-hexyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164244844
• PubChem CID: 4220892

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.2892003
• LogD (pH = 7.4): 6.2892003
• Log P: 6.2892003
• Molar Refractivity: 131.4981 cm^3
• Polarizability: 51.127094 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