(1R,2R,5S,7S,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol

• ChemBase ID: 304812
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1[C@H]([C@@]23[C@@H](C1)C([C@H]([C@](CC2)(CO)O)C3)(C)C)C
• Canonical SMILES: OC[C@@]1(O)CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C15H26O2/c1-10-4-5-11-13(2,3)12-8-14(10,11)6-7-15(12,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12?,14-,15+/m1/s1
• InChIKey: QKTKMDSUFFRLDB-AAQXDXKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7S,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.0^1,^5]undecan-8-ol
• IUPAC Traditional name: (1R,2R,5S,7S,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.0^1,^5]undecan-8-ol
• Synonyms: NNP; 1,7-Diepi-8,15-cedranediol

Database IDs

• CAS Number: 40768-81-8

CALCULATED PROPERTIES

• Acid pKa: 13.685866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1446204
• LogD (pH = 7.4): 2.1446202
• Log P: 2.1446204
• Molar Refractivity: 68.0702 cm^3
• Polarizability: 27.407438 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder