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

• ChemBase编号: 185391
• 分子式: C19H26O3
• 平均质量: 302.40794
• 单一同位素质量: 302.18819469
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26O3/c1-12-9-13(2)19(10-20)11-22-18(17(12)14(19)3)15-5-7-16(21-4)8-6-15/h5-9,13-14,17-18,20H,10-11H2,1-4H3/t13?,14?,17-,18?,19+/m0/s1
• InChIKey: RJYHUHMMBLCXKJ-VGOMINAJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241301
• PubChem CID: 16396274

理论计算性质

• Acid pKa: 15.012656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8649805
• LogD (pH = 7.4): 2.8649805
• Log P: 2.8649805
• 摩尔折射率: 88.3111 cm^3
• 极化性: 34.55286 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: ~10% VinylidenIsomers
• 分类: Derivatives & analogs of Natural Compounds