8-hexyl-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 59745
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)O
• Canonical SMILES: CCCCCCc1cc2c(cc1O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H22O3/c1-2-3-4-5-7-12-10-15-13-8-6-9-14(13)18(20)21-17(15)11-16(12)19/h10-11,19H,2-9H2,1H3
• InChIKey: HKRTWMSWQQWSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexyl-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-hexyl-7-hydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 8-Hexyl-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

Database IDs

• MDL Number: MFCD01463065
• PubChem SID: 162064508
• PubChem CID: 5541240

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.009951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.890515
• LogD (pH = 7.4): 4.797151
• Log P: 4.8918467
• Molar Refractivity: 83.0136 cm^3
• Polarizability: 32.066555 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false