(1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.01,5]dodecane]-2,10'-dione

• ChemBase编号: 125868
• 分子式: C15H20O8
• 平均质量: 328.3145
• 单一同位素质量: 328.1158176
• SMILES: O=C1OC[C@@]21[C@@]1(O)[C@H](O)C[C@H]([C@@]31C[C@@H](OC(=O)[C@@H]3O)[C@@]2(O)C)C
• Canonical SMILES: O=C1O[C@@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O
• InChI: InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1
• InChIKey: GEVWHIDSUOMVRI-QHRGTXDDSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^1,^5]dodecane]-2,10'-dione
• IUPAC传统名: (1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^1,^5]dodecane]-2,10'-dione
• 别名: Anisatin

登记号

• CAS号: 5230-87-5
• PubChem SID: 162220213
• PubChem CID: 115121; 12306850
• CHEMBL: 517697
• Chemspider ID: 103015
• KEGG ID: C09294
• 医学主题词(MeSH): Anisatin
• 维基百科标题: Anisatin

理论计算性质

• Acid pKa: 12.01499
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0579765
• LogD (pH = 7.4): -2.057987
• Log P: -2.0579765
• 摩尔折射率: 71.9123 cm^3
• 极化性: 29.74347 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.894
• pKa: 12.005
• pKb: 1.992