[(9S)-4-[2-(acetyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 183417
• 分子式: C22H28O5
• 平均质量: 372.45472
• 单一同位素质量: 372.193674
• SMILES: C12([C@H](C(C(OC2)c2c(OC(=O)C)cccc2)C(=CC1C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC(C([C@@H]2C)C(=CC1C)C)c1ccccc1OC(=O)C
• InChI: InChI=1S/C22H28O5/c1-13-10-14(2)22(11-25-16(4)23)12-26-21(20(13)15(22)3)18-8-6-7-9-19(18)27-17(5)24/h6-10,14-15,20-21H,11-12H2,1-5H3/t14?,15-,20?,21?,22?/m0/s1
• InChIKey: ZWLSDBYOOPGGSP-MOEMTGECSA-N

名称和登记号

名称

• IUPAC标准名: [(9S)-4-[2-(acetyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(9S)-4-[2-(acetyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164239327
• PubChem CID: 16395702

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.071038
• LogD (pH = 7.4): 3.071038
• Log P: 3.071038
• 摩尔折射率: 102.1318 cm^3
• 极化性: 40.29411 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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