7-hydroxy-2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one

• ChemBase编号: 185684
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)C)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1oc2c(C)c(O)ccc2c(=O)c1c1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H18O5/c1-10-8-16-17(24-7-6-23-16)9-14(10)18-12(3)25-20-11(2)15(21)5-4-13(20)19(18)22/h4-5,8-9,21H,6-7H2,1-3H3
• InChIKey: WEPODFBTOANJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

登记号

• PubChem SID: 164241594
• PubChem CID: 5413053

理论计算性质

• Acid pKa: 6.909112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.759552
• LogD (pH = 7.4): 3.1722589
• Log P: 3.776051
• 摩尔折射率: 94.58 cm^3
• 极化性: 35.558544 Å^3
• 极化表面积: 64.99 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

• 成盐信息: CH3OH
• 分类: Derivatives & analogs of Natural Compounds