4-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methoxyphenol

• ChemBase编号: 185582
• 分子式: C19H26O4
• 平均质量: 318.40734
• 单一同位素质量: 318.18310931
• SMILES: [C@@]12(C([C@@H](C(=CC1C)C)C(OC2)c1cc(c(cc1)O)OC)C)CO
• Canonical SMILES: OC[C@@]12COC([C@@H](C2C)C(=CC1C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H26O4/c1-11-7-12(2)19(9-20)10-23-18(17(11)13(19)3)14-5-6-15(21)16(8-14)22-4/h5-8,12-13,17-18,20-21H,9-10H2,1-4H3/t12?,13?,17?,18?,19-/m1/s1
• InChIKey: JVGXICUTXHMMNN-VVAPOTMXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methoxyphenol

登记号

• PubChem SID: 164241492
• PubChem CID: 16396343

理论计算性质

• Acid pKa: 9.910524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5613983
• LogD (pH = 7.4): 2.5600855
• Log P: 2.5614152
• 摩尔折射率: 90.292 cm^3
• 极化性: 35.15625 Å^3
• 极化表面积: 58.92 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: Conformers
• 分类: Derivatives & analogs of Natural Compounds