(9R)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,9,15-triol

• ChemBase ID: 305373
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: c12c3cc(ccc3O)CC[C@@H](CCCCc(c(c(c1OC)OC)O)c2)O
• Canonical SMILES: COc1c2cc(c(c1OC)O)CCCC[C@H](CCc1cc2c(O)cc1)O
• InChI: InChI=1S/C21H26O5/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/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
• InChIKey: SBGBAZQAEOWGFT-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,9,15-triol
• IUPAC Traditional name: (9R)-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,9,15-triol
• Synonyms: Myricanol

Database IDs

• CAS Number: 33606-81-4

CALCULATED PROPERTIES

• Acid pKa: 9.650267
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.097209
• LogD (pH = 7.4): 4.0948186
• Log P: 4.0972395
• Molar Refractivity: 101.0371 cm^3
• Polarizability: 40.14629 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5