10-methyl-14-(4-methylphenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 190076
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H18O3/c1-12-6-8-14(9-7-12)19-11-24-20-13(2)21-17(10-18(19)20)15-4-3-5-16(15)22(23)25-21/h6-11H,3-5H2,1-2H3
• InChIKey: RDXWRPDDILKISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-14-(4-methylphenyl)-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 10-methyl-14-(4-methylphenyl)-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164245986
• PubChem CID: 707768

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: 39.4228 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