[(1S,5R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

• ChemBase编号: 183493
• 分子式: C26H28O5
• 平均质量: 420.49752
• 单一同位素质量: 420.193674
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)c1ccccc1
• Canonical SMILES: CC1=CC(C)[C@@]2(C([C@H]1C(OC2)c1ccc2c(c1)OCO2)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C26H28O5/c1-16-11-17(2)26(14-29-25(27)19-7-5-4-6-8-19)13-28-24(23(16)18(26)3)20-9-10-21-22(12-20)31-15-30-21/h4-12,17-18,23-24H,13-15H2,1-3H3/t17?,18?,23-,24?,26-/m0/s1
• InChIKey: FSFRMGYTTNBARV-XHAPCZCZSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
• IUPAC传统名: [(1S,5R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

登记号

• PubChem SID: 164239403
• PubChem CID: 16395718

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.141185
• LogD (pH = 7.4): 5.141185
• Log P: 5.141185
• 摩尔折射率: 117.4368 cm^3
• 极化性: 46.049698 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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