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

• ChemBase ID: 186285
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c3)c(co1)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCC2)C
• InChI: InChI=1S/C15H12O3/c1-8-7-17-13-6-14-12(5-11(8)13)9-3-2-4-10(9)15(16)18-14/h5-7H,2-4H2,1H3
• InChIKey: FGMQQMRIDDBLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-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: 14-methyl-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: 164242195
• PubChem CID: 854732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1316922
• LogD (pH = 7.4): 3.1316922
• Log P: 3.1316922
• Molar Refractivity: 66.8688 cm^3
• Polarizability: 26.63205 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds