methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

• ChemBase编号: 305365
• 分子式: C11H16O5
• 平均质量: 228.24174
• 单一同位素质量: 228.09977361
• SMILES: [C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O)[C@H]([C@H](C2)O)C
• Canonical SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O
• InChI: InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
• InChIKey: XWOHZIIPBYAMJX-KHBMLBSESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
• IUPAC传统名: methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
• 别名: Loganol; Loganetin

登记号

• CAS号: 29748-10-5

理论计算性质

• Acid pKa: 12.089276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06630993
• LogD (pH = 7.4): -0.06631869
• Log P: -0.06630982
• 摩尔折射率: 55.0611 cm^3
• 极化性: 22.088982 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil