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

• ChemBase编号: 185454
• 分子式: C19H24O4
• 平均质量: 316.39146
• 单一同位素质量: 316.16745925
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24O4/c1-11-6-12(2)19(8-20)9-21-18(17(11)13(19)3)14-4-5-15-16(7-14)23-10-22-15/h4-7,12-13,17-18,20H,8-10H2,1-3H3/t12?,13?,17-,18?,19+/m0/s1
• InChIKey: SCKWFJBWUFTIAS-BYJANHFVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241364
• PubChem CID: 16396297

理论计算性质

• Acid pKa: 15.012656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6458852
• LogD (pH = 7.4): 2.6458852
• Log P: 2.6458852
• 摩尔折射率: 87.6148 cm^3
• 极化性: 34.498142 Å^3
• 极化表面积: 47.92 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: Diastereomers, Isomers~10%Vinylidens
• 分类: Derivatives & analogs of Natural Compounds