[(9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 182879
• 分子式: C16H24O3
• 平均质量: 264.35996
• 单一同位素质量: 264.17254463
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)C=C)C)COC(=O)C
• Canonical SMILES: C=CC1OCC2([C@H](C1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C16H24O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h6-7,11-12,14-15H,1,8-9H2,2-5H3/t11?,12-,14?,15?,16?/m0/s1
• InChIKey: JBTQEJHRGJHHHA-LHPYZWBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238789
• PubChem CID: 16395553

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4705539
• LogD (pH = 7.4): 2.4705539
• Log P: 2.4705539
• 摩尔折射率: 75.5495 cm^3
• 极化性: 29.713402 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds