7,8-dihydroxy-4'-methyl-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one

• ChemBase编号: 119744
• 分子式: C15H18O4
• 平均质量: 262.30102
• 单一同位素质量: 262.12050906
• SMILES: c12c(C(=O)CC3(O2)CCC(CC3)C)ccc(c1O)O
• Canonical SMILES: CC1CCC2(CC1)CC(=O)c1c(O2)c(O)c(cc1)O
• InChI: InChI=1S/C15H18O4/c1-9-4-6-15(7-5-9)8-12(17)10-2-3-11(16)13(18)14(10)19-15/h2-3,9,16,18H,4-8H2,1H3
• InChIKey: CSDYFLSGOKWBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dihydroxy-4'-methyl-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
• IUPAC传统名: 7,8-dihydroxy-4'-methyl-3H-spiro[1-benzopyran-2,1'-cyclohexane]-4-one
• 别名: 7,8-dihydroxy-4'-methylspiro[chroman-2,1'-cyclohexan]-4-one

登记号

• PubChem SID: 162107890
• PubChem CID: 16394677

理论计算性质

• Acid pKa: 8.012139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7131681
• LogD (pH = 7.4): 2.620384
• Log P: 2.7144916
• 摩尔折射率: 70.4785 cm^3
• 极化性: 27.403524 Å^3
• 极化表面积: 66.76 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