(2R)-3-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-2H,3H,4H,5H,6H-pyrano[3,2-c]quinolin-5-one

• ChemBase编号: 191981
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c12c(O[C@@](C(C2)O)(CO)C)c2c(n(c1=O)C)cccc2
• Canonical SMILES: OC[C@@]1(C)Oc2c(CC1O)c(=O)n(c1c2cccc1)C
• InChI: InChI=1S/C15H17NO4/c1-15(8-17)12(18)7-10-13(20-15)9-5-3-4-6-11(9)16(2)14(10)19/h3-6,12,17-18H,7-8H2,1-2H3/t12?,15-/m1/s1
• InChIKey: UTACRIJPENVRBM-WPZCJLIBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-2H,3H,4H,5H,6H-pyrano[3,2-c]quinolin-5-one
• IUPAC传统名: (2R)-3-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-3H,4H-pyrano[3,2-c]quinolin-5-one

登记号

• PubChem SID: 164247891
• PubChem CID: 16397770

理论计算性质

• Acid pKa: 13.68747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23758686
• LogD (pH = 7.4): -0.23758693
• Log P: -0.2375867
• 摩尔折射率: 74.2273 cm^3
• 极化性: 28.417841 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds