[(9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 180834
• 分子式: C16H22O3
• 平均质量: 262.34408
• 单一同位素质量: 262.15689456
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)c1occc1)C)CO
• Canonical SMILES: OCC12COC(C([C@@H]2C)C(=CC1C)C)c1ccco1
• InChI: InChI=1S/C16H22O3/c1-10-7-11(2)16(8-17)9-19-15(14(10)12(16)3)13-5-4-6-18-13/h4-7,11-12,14-15,17H,8-9H2,1-3H3/t11?,12-,14?,15?,16?/m0/s1
• InChIKey: CHMSWZYUZCXZFL-LHPYZWBGSA-N

名称和登记号

名称

• IUPAC标准名: [(9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164236744
• PubChem CID: 16395061

理论计算性质

• Acid pKa: 15.012653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0828984
• LogD (pH = 7.4): 2.0828984
• Log P: 2.0828984
• 摩尔折射率: 74.2388 cm^3
• 极化性: 28.898478 Å^3
• 极化表面积: 42.6 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