(9S,11S)-tricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,11,17-tetrol

• ChemBase ID: 306292
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: c12c3cc(ccc3O)CC[C@@H](C[C@H](CCc(ccc1O)c2)O)O
• Canonical SMILES: O[C@H]1CCc2ccc(c(c2)c2cc(CC[C@@H](C1)O)ccc2O)O
• InChI: InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2/t14-,15-/m0/s1
• InChIKey: YWQBDYGHWGZJOM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,11S)-tricyclo[12.3.1.1^2,^6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,11,17-tetrol
• IUPAC Traditional name: (9S,11S)-tricyclo[12.3.1.1^2,^6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,11,17-tetrol
• Synonyms: Alnusdiol

Database IDs

• CAS Number: 56973-51-4

CALCULATED PROPERTIES

• Acid pKa: 9.492037
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.9530258
• LogD (pH = 7.4): 2.9495873
• Log P: 2.9530697
• Molar Refractivity: 89.7366 cm^3
• Polarizability: 35.73251 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder