[(9S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 185147
• 分子式: C15H24O2
• 平均质量: 236.34986
• 单一同位素质量: 236.17763001
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)/C=C\C)C)CO
• Canonical SMILES: C/C=C\C1OCC2([C@H](C1C(=CC2C)C)C)CO
• InChI: InChI=1S/C15H24O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h5-7,11-14,16H,8-9H2,1-4H3/b6-5-/t11?,12-,13?,14?,15?/m0/s1
• InChIKey: RQCLRCULEFIVSO-OMTIPKHUSA-N

名称和登记号

名称

• IUPAC标准名: [(9S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(9S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164241057
• PubChem CID: 71753098

理论计算性质

• Acid pKa: 15.012657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4160633
• LogD (pH = 7.4): 2.4160633
• Log P: 2.4160633
• 摩尔折射率: 72.0715 cm^3
• 极化性: 27.732939 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds