(1S,5R)-6,8-dimethyl-4-(propan-2-yl)-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 210762
• 分子式: C13H22O
• 平均质量: 194.31318
• 单一同位素质量: 194.16706532
• SMILES: [C@H]12C(=CC([C@@H](C2)COC1C(C)C)C)C
• Canonical SMILES: CC1=CC(C)[C@H]2C[C@@H]1C(OC2)C(C)C
• InChI: InChI=1S/C13H22O/c1-8(2)13-12-6-11(7-14-13)9(3)5-10(12)4/h5,8-9,11-13H,6-7H2,1-4H3/t9?,11-,12-,13?/m1/s1
• InChIKey: KWFNXHGFKQKQNM-CDOIKYBLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6,8-dimethyl-4-(propan-2-yl)-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1S,5R)-4-isopropyl-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164266672
• PubChem CID: 16403475

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.158233
• LogD (pH = 7.4): 3.158233
• Log P: 3.158233
• 摩尔折射率: 60.2581 cm^3
• 极化性: 23.684553 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Rare Derivatives of Natural Compounds