(1R,2R,3S,4S,10R)-2-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 217263
• 分子式: C25H36O7
• 平均质量: 448.54914
• 单一同位素质量: 448.24610349
• SMILES: [C@H]12O[C@@]1(CCC=C(C[C@@H]([C@H]([C@H]2O)C(C)C)OC(=O)c1cc(c(c(c1)OC)OC)OC)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)O[C@H]1CC(=CCC[C@@]2([C@@H]([C@@H]([C@@H]1C(C)C)O)O2)C)C
• InChI: InChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/t17-,20+,21+,23+,25+/m0/s1
• InChIKey: JOMAEHBZUXNYRX-XFLMGFCPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S,10R)-2-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: (1R,2R,3S,4S,10R)-2-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164273173
• PubChem CID: 25581113

理论计算性质

• Acid pKa: 13.770892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0065656
• LogD (pH = 7.4): 4.0065656
• Log P: 4.0065656
• 摩尔折射率: 121.3327 cm^3
• 极化性: 47.72449 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds