(5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one

• ChemBase编号: 6232
• 分子式: C12H16O2S
• 平均质量: 224.31924
• 单一同位素质量: 224.08710075
• SMILES: O=C1C(=C([C@@](S1)(C)/C=C(\C)/C=C/C)O)C
• Canonical SMILES: C/C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C
• InChI: InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1
• InChIKey: FVTQYHVYLPKMOX-SJFBBLFCSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one
• IUPAC传统名: (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2-one
• 别名: (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE

登记号

• PubChem SID: 99445098; 160969657
• PubChem CID: 5494446

理论计算性质

JChem

• Acid pKa: 6.8714933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.915345
• LogD (pH = 7.4): 2.2926955
• Log P: 2.9334202
• 摩尔折射率: 67.6853 cm^3
• 极化性: 25.177893 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.68
• LOG S: -3.17
• 溶解度: 1.51e-01 g/l

详细说明

DrugBank - DB08627

Drug information: experimental