2-{[(2R,5S,10S,14S,15S)-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}oxane

• ChemBase编号: 202927
• 分子式: C28H44O4
• 平均质量: 444.64656
• 单一同位素质量: 444.32395989
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC3OCCCC3)CC4)C)CC2)CC[C@@H]1C1(OCCO1)C)C
• Canonical SMILES: CC1(OCCO1)[C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1CCCCO1
• InChI: InChI=1S/C28H44O4/c1-26-13-11-20(32-25-6-4-5-15-29-25)18-19(26)7-8-21-22-9-10-24(28(3)30-16-17-31-28)27(22,2)14-12-23(21)26/h7,20-25H,4-6,8-18H2,1-3H3/t20-,21-,22?,23?,24-,25?,26-,27-/m0/s1
• InChIKey: DNWMPSZEZKPTQK-GPLVRNHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,5S,10S,14S,15S)-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}oxane
• IUPAC传统名: 2-{[(2R,5S,10S,14S,15S)-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}oxane

登记号

• PubChem SID: 164258837
• PubChem CID: 16400441

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3851924
• LogD (pH = 7.4): 5.3851924
• Log P: 5.3851924
• 摩尔折射率: 126.791 cm^3
• 极化性: 50.45224 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds