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

• ChemBase编号: 185492
• 分子式: C18H24O3
• 平均质量: 288.38136
• 单一同位素质量: 288.17254463
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1cc(c(cc1)O)OC)C)C)C
• Canonical SMILES: COc1cc(ccc1O)C1OC[C@H]2C([C@@H]1C(=CC2C)C)C
• InChI: InChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10?,12?,14-,17+,18?/m1/s1
• InChIKey: SOHWVJPJRLXISV-MGPPGIEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241402
• PubChem CID: 16396312

理论计算性质

• Acid pKa: 9.910528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4641685
• LogD (pH = 7.4): 3.4628558
• Log P: 3.4641855
• 摩尔折射率: 84.1192 cm^3
• 极化性: 32.695393 Å^3
• 极化表面积: 38.69 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds