14-tert-butyl-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 198372
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(c3c1CCC3)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C19H20O3/c1-10-16-14(15(9-21-16)19(2,3)4)8-13-11-6-5-7-12(11)18(20)22-17(10)13/h8-9H,5-7H2,1-4H3
• InChIKey: AUFWTEMCCGTIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-tert-butyl-10-methyl-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-10-methyl-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: 164254282
• PubChem CID: 907702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6767488
• LogD (pH = 7.4): 4.6767488
• Log P: 4.6767488
• Molar Refractivity: 85.5347 cm^3
• Polarizability: 33.930466 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