(1R,6S)-5,5,11,11-tetramethyltetracyclo[6.2.1.01,6.06,10]undecan-2-ol

• ChemBase ID: 134432
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: CC1(CCC([C@]23[C@]41C2CC(C4)C3(C)C)O)C
• Canonical SMILES: OC1CCC([C@@]23[C@@]41C2CC(C4(C)C)C3)(C)C
• InChI: InChI=1S/C15H24O/c1-12(2)6-5-11(16)15-10-7-9(13(15,3)4)8-14(10,12)15/h9-11,16H,5-8H2,1-4H3/t9?,10?,11?,14-,15+/m0/s1
• InChIKey: URRFLKHHGNPGCX-WXEYCSTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-5,5,11,11-tetramethyltetracyclo[6.2.1.0^1,^6.0^6,^1^0]undecan-2-ol
• IUPAC Traditional name: (1R,6S)-5,5,11,11-tetramethyltetracyclo[6.2.1.0^1,^6.0^6,^1^0]undecan-2-ol
• Synonyms: (1S,5R,6R,8S,10R)-2,2,7,7-Tetramethyltetracyclo[6.2.1.01.6.01.10]undecan-5-ol; (+)-Cycloisolongifol-5-ol; (1S,5R,6R,8S,10R)-2,2,7,7-四甲基四环[6.2.1.01.6.01.10]十一烷-5-醇; (+)-环异异长叶烷-5-醇

Database IDs

• CAS Number: 74841-81-9
• MDL Number: MFCD00043117
• PubChem SID: 162228708; 24857794
• PubChem CID: 71308801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5231576
• LogD (pH = 7.4): 2.5231576
• Log P: 2.5231576
• Molar Refractivity: 64.3059 cm^3
• Polarizability: 26.066046 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129 °C
• Optical Rotation: [α]20/D +13.5±0.5°, c = 4% 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: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24O