15-tert-butyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 195275
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(co1)C(C)(C)C)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCC2)C(C)(C)C
• InChI: InChI=1S/C19H20O3/c1-19(2,3)15-10-21-16-9-17-13(8-14(15)16)11-6-4-5-7-12(11)18(20)22-17/h8-10H,4-7H2,1-3H3
• InChIKey: DQPXWADFNRANQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-tert-butyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 15-tert-butyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164251185
• PubChem CID: 907126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.607896
• LogD (pH = 7.4): 4.607896
• Log P: 4.607896
• Molar Refractivity: 85.0945 cm^3
• Polarizability: 34.007717 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