(10R)-5,6,10,15-tetrahydroxy-8-oxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2(7),3,5,12,15-hexaen-14-one

• ChemBase编号: 119372
• 分子式: C16H12O6
• 平均质量: 300.26288
• 单一同位素质量: 300.0633881
• SMILES: C12=C3[C@](CC1=CC(=O)C(=C2)O)(COc1c3ccc(c1O)O)O
• Canonical SMILES: O=C1C=C2C[C@]3(C(=C2C=C1O)c1ccc(c(c1OC3)O)O)O
• InChI: InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1
• InChIKey: HLUCICHZHWJHLL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (10R)-5,6,10,15-tetrahydroxy-8-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(17),2(7),3,5,12,15-hexaen-14-one
• IUPAC传统名: (10R)-5,6,10,15-tetrahydroxy-8-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(17),2(7),3,5,12,15-hexaen-14-one
• 别名: (R)-3,4,6a,10-tetrahydroxy-6a,7-dihydroindeno[2,1-c]chromen-9(6H)-one

登记号

• PubChem SID: 162108059
• PubChem CID: 16394540

理论计算性质

• Acid pKa: 8.738166
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.34310648
• LogD (pH = 7.4): 0.32387298
• Log P: 0.34335658
• 摩尔折射率: 79.1189 cm^3
• 极化性: 29.177156 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_NC-0763

2 Tautomers (~1:5)