(1S,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-(propan-2-yl)cyclodeca-3,7-dien-1-yl 4-hydroxybenzoate

• ChemBase编号: 206177
• 分子式: C22H30O4
• 平均质量: 358.4712
• 单一同位素质量: 358.21440944
• SMILES: [C@H]1([C@H]([C@H](C=C(CCC=C(C1)C)C)O)C(C)C)OC(=O)c1ccc(cc1)O
• Canonical SMILES: CC1=CCCC(=C[C@@H]([C@@H]([C@H](C1)OC(=O)c1ccc(cc1)O)C(C)C)O)C
• InChI: InChI=1S/C22H30O4/c1-14(2)21-19(24)12-15(3)6-5-7-16(4)13-20(21)26-22(25)17-8-10-18(23)11-9-17/h7-12,14,19-21,23-24H,5-6,13H2,1-4H3/b15-12+,16-7-/t19-,20-,21-/m0/s1
• InChIKey: XUVXBQLHPFQADG-OIAMNROFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-(propan-2-yl)cyclodeca-3,7-dien-1-yl 4-hydroxybenzoate
• IUPAC传统名: (1S,7E,9S,10S)-9-hydroxy-10-isopropyl-3,7-dimethylcyclodeca-3,7-dien-1-yl 4-hydroxybenzoate

登记号

• PubChem SID: 164262087
• PubChem CID: 16401542

理论计算性质

• Acid pKa: 8.49633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9204535
• LogD (pH = 7.4): 4.8876586
• Log P: 4.920888
• 摩尔折射率: 105.3175 cm^3
• 极化性: 40.540802 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds