5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one

• ChemBase ID: 104976
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C
• InChI: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3
• InChIKey: BCWWDWHFBMPLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one
• IUPAC Traditional name: 5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-one
• Synonyms: ESTRONE 3-METHYL ETHER

Database IDs

• CAS Number: 1624-62-0
• PubChem SID: 162092206
• PubChem CID: 624988

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.454923
• LogD (pH = 7.4): 4.454923
• Log P: 4.454923
• Molar Refractivity: 83.5647 cm^3
• Polarizability: 32.677734 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157948

(3-Hydroxy-1,3,5[10]-estratrien-17-one 3-methyl ether; 3-Methoxyestrone)
Crystalline