(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one

• ChemBase编号: 3927
• 分子式: C16H26O5
• 平均质量: 298.37464
• 单一同位素质量: 298.17802393
• SMILES: C1C(=O)[C@H]([C@@]([C@@](C1)(O)C)([C@@]1([C@@H](CC=C(C)C)O1)C)O)OC
• Canonical SMILES: CO[C@@H]1C(=O)CC[C@@]([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O
• InChI: InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
• InChIKey: UOXVFQCRPDLSFN-DGXTUMSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one
• IUPAC传统名: (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one
• 别名: Ovalicin

登记号

• PubChem SID: 46507847; 160967362
• PubChem CID: 5289086

理论计算性质

JChem

• Acid pKa: 11.587617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1463103
• LogD (pH = 7.4): 1.1462826
• Log P: 1.1463107
• 摩尔折射率: 78.6679 cm^3
• 极化性: 31.233095 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.91
• LOG S: -2.12
• 溶解度: 2.27e+00 g/l

详细说明

DrugBank - DB04324

Drug information: experimental