[(9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 185034
• 分子式: C13H22O2
• 平均质量: 210.31258
• 单一同位素质量: 210.16197994
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)C)C)CO
• Canonical SMILES: OCC12COC(C([C@@H]2C)C(=CC1C)C)C
• InChI: InChI=1S/C13H22O2/c1-8-5-9(2)13(6-14)7-15-11(4)12(8)10(13)3/h5,9-12,14H,6-7H2,1-4H3/t9?,10-,11?,12?,13?/m0/s1
• InChIKey: XECHVXPHGHIOKX-SLVBFOELSA-N

名称和登记号

名称

• IUPAC标准名: [(9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164240944
• PubChem CID: 16396163

理论计算性质

• Acid pKa: 15.012696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6549865
• LogD (pH = 7.4): 1.6549865
• Log P: 1.6549865
• 摩尔折射率: 61.9839 cm^3
• 极化性: 24.285015 Å^3
• 极化表面积: 29.46 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

• 分类: Derivatives & analogs of Natural Compounds