[(1S,5R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 185580
• 分子式: C16H26O3
• 平均质量: 266.37584
• 单一同位素质量: 266.18819469
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CC)C)COC(=O)C
• Canonical SMILES: CCC1OC[C@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C16H26O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h7,11-12,14-15H,6,8-9H2,1-5H3/t11?,12?,14?,15-,16+/m0/s1
• InChIKey: KDPFQJIJBFXMDP-HHCBNTBFSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1S,5R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164241490
• PubChem CID: 16396342

理论计算性质

• 极化性: 29.955078 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6186342
• LogD (pH = 7.4): 2.6186342
• Log P: 2.6186342
• 摩尔折射率: 75.6594 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds