(8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,8,9,17-tetrol

• ChemBase ID: 305383
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: c12c3cc(ccc3O)C[C@@H]([C@H](CCCCc(cc(c1O)OC)c2)O)O
• Canonical SMILES: COc1cc2CCCC[C@@H]([C@H](Cc3cc(c(c1O)c2)c(O)cc3)O)O
• InChI: InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1
• InChIKey: ZABHYVQENRBSDL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,9S)-16-methoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,8,9,17-tetrol
• IUPAC Traditional name: (8S,9S)-16-methoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,8,9,17-tetrol
• Synonyms: Myricananin A

Database IDs

• CAS Number: 1079941-35-7

CALCULATED PROPERTIES

• Acid pKa: 9.436312
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.1799574
• LogD (pH = 7.4): 3.1760514
• Log P: 3.1800072
• Molar Refractivity: 95.9354 cm^3
• Polarizability: 38.24447 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder