12-hydroxy-8-oxatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-3-one

• ChemBase编号: 193747
• 分子式: C12H10O3
• 平均质量: 202.206
• 单一同位素质量: 202.06299418
• SMILES: c12c(oc3c1cc(cc3)O)CCCC2=O
• Canonical SMILES: Oc1ccc2c(c1)c1C(=O)CCCc1o2
• InChI: InChI=1S/C12H10O3/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h4-6,13H,1-3H2
• InChIKey: MSOMYAAXIQYGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-hydroxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-3-one
• IUPAC传统名: 12-hydroxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-3-one

登记号

• PubChem SID: 164249657
• PubChem CID: 608764

理论计算性质

• Acid pKa: 9.000177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.90064
• LogD (pH = 7.4): 1.890076
• Log P: 1.9007764
• 摩尔折射率: 55.1802 cm^3
• 极化性: 21.999924 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds