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

• ChemBase编号: 181543
• 分子式: C18H22O3
• 平均质量: 286.36548
• 单一同位素质量: 286.15689456
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)COC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2)C(=CC1)C)c1ccccc1
• InChI: InChI=1S/C18H22O3/c1-13-8-9-18(11-20-14(2)19)10-16(13)17(21-12-18)15-6-4-3-5-7-15/h3-8,16-17H,9-12H2,1-2H3/t16-,17?,18-/m1/s1
• InChIKey: OORPXUWOQSNTSJ-GVYDCBATSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237453
• PubChem CID: 45490398

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8897388
• LogD (pH = 7.4): 2.8897388
• Log P: 2.8897388
• 摩尔折射率: 81.9022 cm^3
• 极化性: 32.17922 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: Isomers
• 分类: Rare Derivatives of Natural Compounds