12,14-dimethyl-9,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

• ChemBase ID: 186099
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2C)C)CCCC3
• Canonical SMILES: Cc1coc2c1c(C)cc1c2c2CCCCc2c(=O)o1
• InChI: InChI=1S/C17H16O3/c1-9-7-13-15(16-14(9)10(2)8-19-16)11-5-3-4-6-12(11)17(18)20-13/h7-8H,3-6H2,1-2H3
• InChIKey: SGROEAMAKFRPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,14-dimethyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one
• IUPAC Traditional name: 12,14-dimethyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

Database IDs

• PubChem SID: 164242009
• PubChem CID: 854722

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.089682
• LogD (pH = 7.4): 4.089682
• Log P: 4.089682
• Molar Refractivity: 76.511 cm^3
• Polarizability: 30.243675 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