4,4,8-trimethyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraen-12-one

• ChemBase ID: 199491
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c12c3c(c(=O)oc2cc(c2c1OC(CC2)(C)C)C)CCC3
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c2c1CCC(O2)(C)C)CCC3
• InChI: InChI=1S/C18H20O3/c1-10-9-14-15(12-5-4-6-13(12)17(19)20-14)16-11(10)7-8-18(2,3)21-16/h9H,4-8H2,1-3H3
• InChIKey: MPKRFUBFMATPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,8-trimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraen-12-one
• IUPAC Traditional name: 4,4,8-trimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraen-12-one

Database IDs

• PubChem SID: 164255401
• PubChem CID: 908125

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: 31.333736 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