(1S,5S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 180948
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: C1(=CC([C@H]2C([C@@H]1C(OC2)/C=C/C)C)C)C
• Canonical SMILES: C/C=C/C1OC[C@@H]2C([C@H]1C(=CC2C)C)C
• InChI: InChI=1S/C14H22O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h5-7,9,11-14H,8H2,1-4H3/b6-5+/t9?,11?,12-,13?,14+/m0/s1
• InChIKey: KZCLQQNWIIUXOP-NIYPBIPJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1S,5S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164236858
• PubChem CID: 16395092

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3188336
• LogD (pH = 7.4): 3.3188336
• Log P: 3.3188336
• 摩尔折射率: 65.8987 cm^3
• 极化性: 25.295527 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: Diastereomers
• 分类: Rare Derivatives of Natural Compounds