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

• ChemBase ID: 209301
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC(CC1)(C)C
• Canonical SMILES: O=c1oc2c(C)c3OC(C)(C)CCc3cc2c2c1CCC2
• InChI: InChI=1S/C18H20O3/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/h9H,4-8H2,1-3H3
• InChIKey: ZKNOPHZVFBMBOM-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),9,11(15)-tetraen-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),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164265211
• PubChem CID: 907335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9965065
• LogD (pH = 7.4): 3.9965065
• Log P: 3.9965065
• Molar Refractivity: 81.4585 cm^3
• Polarizability: 31.333735 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