(1S,2S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-ol

• ChemBase编号: 168120
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: C1[C@H](C[C@@H]([C@]2([C@@H]1O2)C)O)C(=C)C
• Canonical SMILES: CC(=C)[C@H]1C[C@H](O)[C@]2([C@@H](C1)O2)C
• InChI: InChI=1S/C10H16O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7-9,11H,1,4-5H2,2-3H3/t7-,8-,9+,10-/m0/s1
• InChIKey: OOALTXSJGCZLBF-QEYWKRMJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-ol
• IUPAC传统名: (1S,2S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-ol
• 别名: (1S,2S,4S,6R)-1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptan-2-ol; (-)-1,6-Epoxyisodihydrocarveol

登记号

• CAS号: 35692-59-2
• PubChem SID: 162262252
• PubChem CID: 10797190

理论计算性质

• Acid pKa: 13.9017935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2441275
• LogD (pH = 7.4): 1.2441274
• Log P: 1.2441275
• 摩尔折射率: 46.6023 cm^3
• 极化性: 18.759825 Å^3
• 极化表面积: 32.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - E589230

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.