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

• ChemBase编号: 185204
• 分子式: C14H24O
• 平均质量: 208.33976
• 单一同位素质量: 208.18271539
• SMILES: O1C([C@H]2C[C@@H](C1(C)C)CC=C2C)C(C)C
• Canonical SMILES: CC(C1OC(C)(C)[C@@H]2C[C@H]1C(=CC2)C)C
• InChI: InChI=1S/C14H24O/c1-9(2)13-12-8-11(7-6-10(12)3)14(4,5)15-13/h6,9,11-13H,7-8H2,1-5H3/t11-,12-,13?/m1/s1
• InChIKey: PPMAEMKMTUAUDS-ZNRZSNADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241114
• PubChem CID: 16396210

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5683656
• LogD (pH = 7.4): 3.5683656
• Log P: 3.5683656
• 摩尔折射率: 64.7665 cm^3
• 极化性: 25.530487 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
• 分类: Derivatives & analogs of Natural Compounds