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

• ChemBase ID: 188361
• Molecular Formular: C26H30O4
• Molecular Mass: 406.514
• Monoisotopic Mass: 406.21440944
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1cc(OC)ccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cccc(c1)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H30O4/c1-3-4-5-6-10-19-15-23-21-12-8-13-22(21)26(27)30-25(23)16-24(19)29-17-18-9-7-11-20(14-18)28-2/h7,9,11,14-16H,3-6,8,10,12-13,17H2,1-2H3
• InChIKey: HRRVRXAJVQBOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244271
• PubChem CID: 1780984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6045427
• LogD (pH = 7.4): 6.6045427
• Log P: 6.6045427
• Molar Refractivity: 118.5717 cm^3
• Polarizability: 46.093124 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds