(1S,7R,8E,10S)-7-hydroxy-3,7-dimethyl-10-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate

• ChemBase编号: 183189
• 分子式: C22H30O4
• 平均质量: 358.4712
• 单一同位素质量: 358.21440944
• SMILES: [C@@H]1(OC(=O)c2ccc(cc2)O)[C@H](C=C[C@](O)(CCC=C(C1)C)C)C(C)C
• Canonical SMILES: CC1=CCC[C@@](C)(O)C=C[C@@H]([C@H](C1)OC(=O)c1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11+,16-6+/t19-,20+,22-/m1/s1
• InChIKey: AVRRAMZPNSQDIW-GIIQZSFSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R,8E,10S)-7-hydroxy-3,7-dimethyl-10-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate
• IUPAC传统名: (1S,7R,8E,10S)-7-hydroxy-10-isopropyl-3,7-dimethylcyclodeca-3,8-dien-1-yl 4-hydroxybenzoate

登记号

• PubChem SID: 164239099
• PubChem CID: 7076004

理论计算性质

• Acid pKa: 8.496156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.916112
• LogD (pH = 7.4): 4.8833046
• Log P: 4.916547
• 摩尔折射率: 105.7725 cm^3
• 极化性: 40.5408 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: Rare Genuine Natural Compounds