(4R,6R,8S)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane

• ChemBase编号: 83682
• 分子式: C27H46O
• 平均质量: 386.65354
• 单一同位素质量: 386.35486609
• SMILES: O1[C@H]2[C@H]1C[C@H]1C(C3C(C4CCC(C4(CC3)C)C(CCCC(C)C)C)CC1)(C2)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC[C@@H]2C1(C)C[C@H]1O[C@@H]1C2)C)C
• InChI: InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-25H,6-16H2,1-5H3/t18?,19-,20?,21?,22?,23?,24+,25+,26?,27?/m0/s1
• InChIKey: AKTPAJMBVLOPJG-JBCQIAICSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6R,8S)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane
• IUPAC传统名: (4R,6R,8S)-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane
• 别名: 1-(1,5-dimethylhexyl)-8a,10a-dimethylperhydrocyclopenta[7,8]phenanthro[2,3-b]oxirene

登记号

• MDL号: MFCD00669787
• PubChem SID: 162070799
• PubChem CID: 71299480

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.6052685
• LogD (pH = 7.4): 7.6052685
• Log P: 7.6052685
• 摩尔折射率: 117.6179 cm^3
• 极化性: 47.549103 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false