5-methoxy-8,8-dimethyl-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione

• ChemBase编号: 210560
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c12c3c(c(cc(=O)o3)CCC)c(cc1OC(CC2=O)(C)C)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC)cc1c2C(=O)CC(O1)(C)C
• InChI: InChI=1S/C18H20O5/c1-5-6-10-7-14(20)22-17-15(10)12(21-4)8-13-16(17)11(19)9-18(2,3)23-13/h7-8H,5-6,9H2,1-4H3
• InChIKey: ABYUGVJPSYHIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-8,8-dimethyl-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione
• IUPAC传统名: 5-methoxy-8,8-dimethyl-4-propyl-9H-pyrano[2,3-h]chromene-2,10-dione

登记号

• PubChem SID: 164266470
• PubChem CID: 1793359

理论计算性质

• Acid pKa: 14.528044
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.84969
• LogD (pH = 7.4): 2.84969
• Log P: 2.84969
• 摩尔折射率: 85.5591 cm^3
• 极化性: 32.971268 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 3
• 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