14-tert-butyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 197335
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(co1)C(C)(C)C)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCC2)C(C)(C)C
• InChI: InChI=1S/C18H18O3/c1-18(2,3)14-9-20-15-8-16-12(7-13(14)15)10-5-4-6-11(10)17(19)21-16/h7-9H,4-6H2,1-3H3
• InChIKey: PNYFVXIXUURNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-tert-butyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-tert-butyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164253245
• PubChem CID: 907497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.163327
• LogD (pH = 7.4): 4.163327
• Log P: 4.163327
• Molar Refractivity: 80.4935 cm^3
• Polarizability: 32.162987 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds