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

• ChemBase ID: 186034
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(c(o1)C)C)c3
• Canonical SMILES: Cc1oc2c(c1C)cc1c(c2)oc(=O)c2c1CCC2
• InChI: InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
• InChIKey: RMGKMCRYPIGTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-dimethyl-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: 13,14-dimethyl-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: 164241944
• PubChem CID: 707714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3312535
• LogD (pH = 7.4): 3.3312535
• Log P: 3.3312535
• Molar Refractivity: 72.0185 cm^3
• Polarizability: 28.396404 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