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

• ChemBase编号: 184648
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccccc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccccc1
• InChI: InChI=1S/C20H26O3/c1-13-10-14(2)20(11-22-16(4)21)12-23-19(18(13)15(20)3)17-8-6-5-7-9-17/h5-10,14-15,18-19H,11-12H2,1-4H3/t14?,15?,18-,19?,20+/m0/s1
• InChIKey: VCHXOWGOUYSRMD-FLRZNGAOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240558
• PubChem CID: 16396042

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.463777
• LogD (pH = 7.4): 3.463777
• Log P: 3.463777
• 摩尔折射率: 90.9994 cm^3
• 极化性: 35.865376 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

• 分类: Derivatives & analogs of Natural Compounds