(1R,2E,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl 4-hydroxybenzoate

• ChemBase编号: 201793
• 分子式: C22H30O4
• 平均质量: 358.4712
• 单一同位素质量: 358.21440944
• SMILES: C1=C([C@H](OC(=O)c2ccc(cc2)O)CC=C(CCCC([C@@H]1O)(C)C)C)C
• Canonical SMILES: CC1=CC[C@@H](OC(=O)c2ccc(cc2)O)C(=C[C@H](C(CCC1)(C)C)O)C
• InChI: InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19-,20-/m1/s1
• InChIKey: JDZBITULCWBIMC-QRVRFADCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2E,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl 4-hydroxybenzoate
• IUPAC传统名: (1R,2E,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl 4-hydroxybenzoate

登记号

• PubChem SID: 164257703
• PubChem CID: 7659271

理论计算性质

• Acid pKa: 8.492624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.125782
• LogD (pH = 7.4): 5.092717
• Log P: 5.1262207
• 摩尔折射率: 105.1118 cm^3
• 极化性: 40.540756 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds