2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),6,9,11(15)-pentaen-16-one

• ChemBase ID: 218804
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC(C=C1)(C)C
• Canonical SMILES: O=c1oc2c(C)c3OC(C)(C)C=Cc3cc2c2c1CCC2
• InChI: InChI=1S/C18H18O3/c1-10-15-11(7-8-18(2,3)21-15)9-14-12-5-4-6-13(12)17(19)20-16(10)14/h7-9H,4-6H2,1-3H3
• InChIKey: OSOYGULOMHCQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),6,9,11(15)-pentaen-16-one
• IUPAC Traditional name: 2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),6,9,11(15)-pentaen-16-one

Database IDs

• PubChem SID: 164274714
• PubChem CID: 16408751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8731923
• LogD (pH = 7.4): 3.8731923
• Log P: 3.8731923
• Molar Refractivity: 82.4211 cm^3
• Polarizability: 31.243006 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds