(1R,5S,8Z)-6-methyl-8-(4-methylpent-3-en-1-ylidene)-2-phenyl-3-oxabicyclo[3.3.1]nonane

• ChemBase编号: 187139
• 分子式: C21H28O
• 平均质量: 296.44642
• 单一同位素质量: 296.21401552
• SMILES: [C@H]12/C(=C\CC=C(C)C)/CC([C@@H](C2)COC1c1ccccc1)C
• Canonical SMILES: CC(=CC/C=C\1/CC(C)[C@H]2C[C@@H]1C(OC2)c1ccccc1)C
• InChI: InChI=1S/C21H28O/c1-15(2)8-7-11-18-12-16(3)19-13-20(18)21(22-14-19)17-9-5-4-6-10-17/h4-6,8-11,16,19-21H,7,12-14H2,1-3H3/b18-11-
• InChIKey: QAEBXDDJNWIKAK-WQRHYEAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8Z)-6-methyl-8-(4-methylpent-3-en-1-ylidene)-2-phenyl-3-oxabicyclo[3.3.1]nonane
• IUPAC传统名: (1R,5S,8Z)-6-methyl-8-(4-methylpent-3-en-1-ylidene)-2-phenyl-3-oxabicyclo[3.3.1]nonane

登记号

• PubChem SID: 164243049
• PubChem CID: 16396745

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.298117
• LogD (pH = 7.4): 5.298117
• Log P: 5.298117
• 摩尔折射率: 94.9291 cm^3
• 极化性: 36.773907 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds