(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ylmethyl benzoate

• ChemBase编号: 186457
• 分子式: C25H32O7
• 平均质量: 444.51738
• 单一同位素质量: 444.21480336
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC1(O2)CCCCC1)COC(=O)c1ccccc1)OC1(O3)CCCCC1
• Canonical SMILES: O=C(c1ccccc1)OC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C25H32O7/c26-22(17-10-4-1-5-11-17)27-16-18-19-20(30-24(29-19)12-6-2-7-13-24)21-23(28-18)32-25(31-21)14-8-3-9-15-25/h1,4-5,10-11,18-21,23H,2-3,6-9,12-16H2/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: NUFDHWUEKBIADG-DLBZZEGUSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ylmethyl benzoate
• IUPAC传统名: (1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ylmethyl benzoate

登记号

• PubChem SID: 164242367
• PubChem CID: 16396589

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.476788
• LogD (pH = 7.4): 5.476788
• Log P: 5.476788
• 摩尔折射率: 113.6322 cm^3
• 极化性: 45.927494 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds