(4R,8R,10R,14S)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 185933
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H33NO4/c1-12-6-5-7-20(4)8-16-17(18-21(12,20)26-18)15(19(23)25-16)11-22-9-13(2)24-14(3)10-22/h12-18H,5-11H2,1-4H3/t12-,13?,14?,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: ADDHZWLTSYXUMP-JWPFIBDISA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (4R,8R,10R,14S)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164241843
• PubChem CID: 16396416

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43414304
• LogD (pH = 7.4): 2.1503224
• Log P: 2.6536021
• 摩尔折射率: 97.2338 cm^3
• 极化性: 39.451405 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds