[(1R,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 185358
• 分子式: C18H24O2
• 平均质量: 272.38196
• 单一同位素质量: 272.17763001
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccccc1)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccccc1
• InChI: InChI=1S/C18H24O2/c1-12-9-13(2)18(10-19)11-20-17(16(12)14(18)3)15-7-5-4-6-8-15/h4-9,13-14,16-17,19H,10-11H2,1-3H3/t13?,14?,16-,17?,18+/m0/s1
• InChIKey: PLYQNNOXZOYWGG-MVEOAWSNSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(1R,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164241268
• PubChem CID: 16396265

理论计算性质

• Acid pKa: 15.012656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0226517
• LogD (pH = 7.4): 3.0226517
• Log P: 3.0226517
• 摩尔折射率: 81.8479 cm^3
• 极化性: 32.049694 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

• 分类: Derivatives & analogs of Natural Compounds