(1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-(morpholin-4-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

• ChemBase编号: 183897
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@]12([C@@H]3[C@H]4OC(=O)C([C@@H]4CCC(=C)[C@@H]3CC2O1)CN1CCOCC1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCOCC1)CCC(=C)[C@H]1[C@@H]2[C@]2(C)OC2C1
• InChI: InChI=1S/C19H27NO4/c1-11-3-4-12-14(10-20-5-7-22-8-6-20)18(21)23-17(12)16-13(11)9-15-19(16,2)24-15/h12-17H,1,3-10H2,2H3/t12-,13-,14?,15?,16-,17-,19+/m0/s1
• InChIKey: UHQDNEZAPQXUFB-XZFKSDMRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-(morpholin-4-ylmethyl)-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one
• IUPAC传统名: (1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-(morpholin-4-ylmethyl)-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one

登记号

• PubChem SID: 164239807
• PubChem CID: 16395832

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4875345
• LogD (pH = 7.4): 1.0088408
• Log P: 1.225917
• 摩尔折射率: 88.4782 cm^3
• 极化性: 35.532448 Å^3
• 极化表面积: 51.3 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

• 分类: Rare Derivatives of Natural Compounds