15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase ID: 196155
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C20H18O3/c1-11-17-15(16(10-22-17)20(2,3)4)9-14-12-7-5-6-8-13(12)19(21)23-18(11)14/h5-10H,1-4H3
• InChIKey: SORMBMFURSXPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC Traditional name: 15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164252065
• PubChem CID: 907278

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1429286
• LogD (pH = 7.4): 5.1429286
• Log P: 5.1429286
• Molar Refractivity: 89.4873 cm^3
• Polarizability: 36.60252 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds