N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218546
• 分子式: C21H25NO7S
• 平均质量: 435.4907
• 单一同位素质量: 435.13517315
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C21H25NO7S/c1-11-13-6-12-4-5-21(2,3)29-17(12)8-18(13)28-20(25)14(11)7-19(24)22-15-9-30(26,27)10-16(15)23/h6,8,15-16,23H,4-5,7,9-10H2,1-3H3,(H,22,24)
• InChIKey: CVATZHPMBPCGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274456
• PubChem CID: 16408504

理论计算性质

• Log P: 0.1330916
• 摩尔折射率: 107.8383 cm^3
• 极化性: 43.047318 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.71799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13309152
• LogD (pH = 7.4): 0.13308972

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds