(1R,6S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undecan-6-ol

• ChemBase ID: 158032
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: CC1(CCC[C@]2([C@]31CC[C@H](C3)C2(C)C)O)C
• Canonical SMILES: CC1(C)[C@@H]2CC[C@@]3([C@]1(O)CCCC3(C)C)C2
• InChI: InChI=1S/C15H26O/c1-12(2)7-5-8-15(16)13(3,4)11-6-9-14(12,15)10-11/h11,16H,5-10H2,1-4H3/t11-,14+,15-/m0/s1
• InChIKey: CCMWYZQSEJEAEY-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0^1,^6]undecan-6-ol
• IUPAC Traditional name: (1R,6S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0^1,^6]undecan-6-ol
• Synonyms: (1R,6S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-6-ol; (-)-Isolongifolan-7α-ol; (1R,6S)-2,2,7,7-四甲基三环[6.2.1.01,6]十一烷-6-醇; (-)-异长叶-7α-醇

Database IDs

• CAS Number: 57566-26-4
• MDL Number: MFCD00077800
• Beilstein Number: 2637935
• PubChem SID: 162252168; 24881063
• PubChem CID: 1753956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5163713
• LogD (pH = 7.4): 3.5163734
• Log P: 3.5163734
• Molar Refractivity: 66.145 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: 78-81 °C
• Optical Rotation: [α]20/D -22±2°, c = 1% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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