7-methyl-5-(4-methylphenyl)-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase ID: 188476
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccc(cc1)C)C)CCC3
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C22H18O3/c1-12-6-8-14(9-7-12)17-11-24-21-19(17)13(2)10-18-20(21)15-4-3-5-16(15)22(23)25-18/h6-11H,3-5H2,1-2H3
• InChIKey: INSAPBLMMYMTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-(4-methylphenyl)-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC Traditional name: 7-methyl-5-(4-methylphenyl)-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

Database IDs

• PubChem SID: 164244386
• PubChem CID: 707856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.292339
• LogD (pH = 7.4): 5.292339
• Log P: 5.292339
• Molar Refractivity: 97.0462 cm^3
• Polarizability: 39.42412 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds