(1R,2R,5S,7S,9S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol

• ChemBase ID: 152728
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C[C@@H]1CC[C@@H]2[C@]31C[C@H](C2(C)C)C(=C)[C@H](C3)O
• Canonical SMILES: O[C@H]1C[C@]23C[C@@H](C1=C)C([C@@H]3CC[C@H]2C)(C)C
• InChI: InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11-,12+,13+,15-/m1/s1
• InChIKey: DJYWGTBEZVORGE-GOGITYCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7S,9S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^1,^5]undecan-9-ol
• IUPAC Traditional name: (1R,2R,5S,7S,9S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.0^1,^5]undecan-9-ol
• Synonyms: (1R,2R,5S,7R,9S)-8-Methylene-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-9-ol; (+)-8(15)-Cedren-9-ol; (1R,2R,5S,7R,9S)-8-亚甲基-2,6,6-三甲基三环[5.3.1.01,5]十一烷-9-醇; (+)-8(15)-柏木烯-9-醇

Database IDs

• CAS Number: 13567-41-4
• MDL Number: MFCD00077685
• PubChem SID: 24853231; 162246871
• PubChem CID: 11947764

CALCULATED PROPERTIES

• Acid pKa: 18.684761
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9282808
• LogD (pH = 7.4): 2.9282808
• Log P: 2.9282808
• Molar Refractivity: 66.1374 cm^3
• Polarizability: 26.563911 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C
• Optical Rotation: [α]20/D +10±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: ≥98.0% (sum of enantiomers, GC)
• Grade: purum
• Empirical Formula (Hill Notation): C15H24O