methyl 1-hydroxy-3,9-dimethoxy-12-(trifluoromethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate

• ChemBase编号: 190535
• 分子式: C17H15F3O7S
• 平均质量: 420.3570096
• 单一同位素质量: 420.04905848
• SMILES: C12(SC(C(c3c(O2)c(c2c(c3OC)cco2)OC)(C1)O)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)C1SC2(CC1(O)c1c(O2)c(OC)c2c(c1OC)cco2)C(F)(F)F
• InChI: InChI=1S/C17H15F3O7S/c1-23-9-7-4-5-26-10(7)12(24-2)11-8(9)15(22)6-16(27-11,17(18,19)20)28-13(15)14(21)25-3/h4-5,13,22H,6H2,1-3H3
• InChIKey: MZXOFZWTZHTERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-hydroxy-3,9-dimethoxy-12-(trifluoromethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0^2,^1^0.0^4,^8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate
• IUPAC传统名: methyl 1-hydroxy-3,9-dimethoxy-12-(trifluoromethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0^2,^1^0.0^4,^8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate

登记号

• PubChem SID: 164246445
• PubChem CID: 5096231

理论计算性质

• Acid pKa: 12.561262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5832963
• LogD (pH = 7.4): 2.5832934
• Log P: 2.5832963
• 摩尔折射率: 89.2904 cm^3
• 极化性: 35.852165 Å^3
• 极化表面积: 87.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds