(3'aR,5'R,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-yl benzoate

• ChemBase编号: 186822
• 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]([C@H](O[C@@H]1OC1(O2)CCCCC1)C1OC2(OC1)CCCCC2)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2
• InChI: InChI=1S/C25H32O7/c26-22(17-10-4-1-5-11-17)28-20-19(18-16-27-24(30-18)12-6-2-7-13-24)29-23-21(20)31-25(32-23)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: DNPZOTRCZLEXQU-BNVBTUMKSA-N

名称和登记号

名称

• IUPAC标准名: (3'aR,5'R,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-yl benzoate
• IUPAC传统名: (3'aR,5'R,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-yl benzoate

登记号

• PubChem SID: 164242732
• PubChem CID: 16396671

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: 45.927433 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