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

• ChemBase ID: 209487
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c12c3c(oc(=O)c1CCC2)cc1OC(CCc1c3)(C)C
• Canonical SMILES: O=c1oc2cc3OC(C)(C)CCc3cc2c2c1CCC2
• InChI: InChI=1S/C17H18O3/c1-17(2)7-6-10-8-13-11-4-3-5-12(11)16(18)19-15(13)9-14(10)20-17/h8-9H,3-7H2,1-2H3
• InChIKey: FLPGOCTWIIUWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-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: 5,5-dimethyl-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: 164265397
• PubChem CID: 1786720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4830852
• LogD (pH = 7.4): 3.4830852
• Log P: 3.4830852
• Molar Refractivity: 76.4173 cm^3
• Polarizability: 29.567417 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