2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

• ChemBase ID: 195555
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c12c(c3c(o1)CCCC3)cc1c(c2C)oc(=O)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c1c(c2)c2c(o1)CCCC2
• InChI: InChI=1S/C17H16O3/c1-9-7-15(18)20-16-10(2)17-13(8-12(9)16)11-5-3-4-6-14(11)19-17/h7-8H,3-6H2,1-2H3
• InChIKey: DRQUHBPMDJKRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one
• IUPAC Traditional name: 2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164251465
• PubChem CID: 907173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9716468
• LogD (pH = 7.4): 3.9716468
• Log P: 3.9716468
• Molar Refractivity: 77.2266 cm^3
• Polarizability: 30.16276 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