(1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,17-tetraen-16-one

• ChemBase编号: 306020
• 分子式: C16H14O6
• 平均质量: 302.27876
• 单一同位素质量: 302.07903817
• SMILES: C1(=O)CC[C@]2(C(=C1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)O
• Canonical SMILES: O=C1CC[C@]2(C(=C1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)O
• InChI: InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2/t10-,15+,16+/m0/s1
• InChIKey: IFWVGNKYQITBOH-AMKSKSKJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,17-tetraen-16-one
• IUPAC传统名: (1R,12R,13S)-13-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,17-tetraen-16-one
• 别名: 1,11b-Dihydro-11b-hydroxymaackiain

登记号

• CAS号: 210537-05-6

理论计算性质

• Acid pKa: 12.541785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4763225
• LogD (pH = 7.4): 0.47631943
• Log P: 0.47632256
• 摩尔折射率: 74.7284 cm^3
• 极化性: 29.021723 Å^3
• 极化表面积: 74.22 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

• 外观: Powder