(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol

• ChemBase ID: 128829
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: O[C@@]12CC[C@@H]([C@@H]3C[C@H](CC[C@]13C)C2(C)C)C
• Canonical SMILES: C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@@H](C2(C)C)CC3)C)O
• InChI: InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14?,15+/m0/s1
• InChIKey: GGHMUJBZYLPWFD-HUNCPNHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0^3,^8]undecan-3-ol
• IUPAC Traditional name: (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0^3,^8]undecan-3-ol
• Synonyms: Patchouli camphor(–)-patchoulol(1R,3R,6S,7S,8S)-patchoulol; patchouli alcohol; Patchoulol

Database IDs

• CAS Number: 5986-55-0
• EC Number: 227-807-2
• PubChem SID: 162223133
• PubChem CID: 10955174
• Wikipedia Title: Patchoulol

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5033436
• LogD (pH = 7.4): 3.5033453
• Log P: 3.5033453
• Molar Refractivity: 66.2185 cm^3
• Polarizability: 26.800741 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: practically insoluble in water; soluble in diethyl ether; soluble in ethanol
• Apperance: Hexagonal-trapezohedral crystals
• Melting Point: 56 °C, 329 K, 133 °F; 39-40 °C (racemic)
• Boiling Point: 140°C
• Density: 1.0284 g/mL
• Refractive Index: 1.5029