methyl 2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetate

• ChemBase编号: 208832
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C18H20O5/c1-10-12-7-11-5-6-18(2,3)23-14(11)9-15(12)22-17(20)13(10)8-16(19)21-4/h7,9H,5-6,8H2,1-4H3
• InChIKey: KMPNOBRBBQHNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetate

登记号

• PubChem SID: 164264742
• PubChem CID: 1807653

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7724633
• LogD (pH = 7.4): 2.7724633
• Log P: 2.7724633
• 摩尔折射率: 84.654 cm^3
• 极化性: 32.926582 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