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

• ChemBase编号: 184685
• 分子式: C21H28O4
• 平均质量: 344.44462
• 单一同位素质量: 344.19875938
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)COC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14?,15?,19-,20?,21+/m0/s1
• InChIKey: WSCCZHJZVDZUSC-HCVWAUJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240595
• PubChem CID: 44891286

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3061059
• LogD (pH = 7.4): 3.3061059
• Log P: 3.3061059
• 摩尔折射率: 97.4626 cm^3
• 极化性: 38.3787 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 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