12,14-dimethyl-9,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-8-one

• ChemBase ID: 219153
• Molecular Formular: C17H12O3
• Molecular Mass: 264.27538
• Monoisotopic Mass: 264.07864424
• SMILES: c12c(oc3c2c(cc(c3)C)C)c2c(c(=O)o1)cccc2
• Canonical SMILES: Cc1cc(C)c2c(c1)oc1c2oc(=O)c2c1cccc2
• InChI: InChI=1S/C17H12O3/c1-9-7-10(2)14-13(8-9)19-15-11-5-3-4-6-12(11)17(18)20-16(14)15/h3-8H,1-2H3
• InChIKey: PGVCVXRMPMASQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,14-dimethyl-9,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-8-one
• IUPAC Traditional name: 12,14-dimethyl-9,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-8-one

Database IDs

• PubChem SID: 164275063
• PubChem CID: 16409072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.031295
• LogD (pH = 7.4): 4.031295
• Log P: 4.031295
• Molar Refractivity: 75.7401 cm^3
• Polarizability: 31.073868 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