(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-one

• ChemBase编号: 173841
• 分子式: C9H14O5
• 平均质量: 202.20446
• 单一同位素质量: 202.08412355
• SMILES: C1[C@H]2[C@@H](C(=O)[C@H](O1)OC)OC(O2)(C)C
• Canonical SMILES: CO[C@H]1OC[C@H]2[C@@H](C1=O)OC(O2)(C)C
• InChI: InChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5,7-8H,4H2,1-3H3/t5-,7-,8-/m0/s1
• InChIKey: ZAKORQDMJYUIOY-GEVIPFJHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-one
• IUPAC传统名: (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-one
• 别名: Methyl 3,4-O-Isopropylidene-β-L-erythro-pentopyranosid-2-ulose; 3,4-O-(1-Methylethylidene)-β-L-erythro-pentopyranosid-2-ulose; methyl 3,4-O-Isopropylidene-L-erythro-pentopyranosidulose

登记号

• CAS号: 4096-62-2
• PubChem SID: 164229751
• PubChem CID: 11321618

理论计算性质

• Acid pKa: 15.508397
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58181804
• LogD (pH = 7.4): 0.58181804
• Log P: 0.58181804
• 摩尔折射率: 46.2458 cm^3
• 极化性: 18.836767 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane. Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - M314650

Patulin intermediate.