3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one

• ChemBase ID: 305414
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: c12c3cc(ccc3O)CCC(=O)CCCCc(c(c(c1OC)OC)O)c2
• Canonical SMILES: COc1c2cc(c(c1OC)O)CCCCC(=O)CCc1cc2c(O)cc1
• InChI: InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3
• InChIKey: ZTSNTUQTNQSIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
• IUPAC Traditional name: 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
• Synonyms: Myricanone

Database IDs

• CAS Number: 32492-74-3

CALCULATED PROPERTIES

• Acid pKa: 8.980232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.304598
• LogD (pH = 7.4): 4.2935286
• Log P: 4.3047404
• Molar Refractivity: 100.009 cm^3
• Polarizability: 39.67568 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0