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

• ChemBase ID: 158508
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC[C@]([C@@H](C3)C2(C)C)(C)O
• Canonical SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC[C@]([C@@H](C3)C2(C)C)(C)O
• InChI: InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1
• InChIKey: SVURIXNDRWRAFU-MIBAYGRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecan-8-ol
• IUPAC Traditional name: (-)-epicedrol
• Synonyms: (1R,2R,5S,7R,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undecan-8-ol; (-)-Epicedrol; (1R,2R,5S,7R,8R)-2,6,6,8-四甲基三环[5.3.1.01.5]十一烷-8-醇; (-)-异雪松醇

Database IDs

• CAS Number: 19903-73-2
• MDL Number: MFCD00077758
• Beilstein Number: 4129619
• PubChem SID: 162252644; 24868753
• PubChem CID: 6713078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1915302
• LogD (pH = 7.4): 3.1915305
• Log P: 3.1915305
• Molar Refractivity: 66.5265 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

• Melting Point: 36-39 °C
• Optical Rotation: [α]20/D -7.5±1°, c = 5% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H26O