(2S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 183551
• 分子式: C22H34O2
• 平均质量: 330.50416
• 单一同位素质量: 330.25588033
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1C1(OC1)C)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CCC2C1(C)OC1)C)C
• InChI: InChI=1S/C22H34O2/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h14,16-19H,4-13H2,1-3H3/t14?,16?,17?,18?,19?,20-,21-,22?/m0/s1
• InChIKey: NDJUVJCBLCBNQW-NOCAUUBYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (2S,15S)-2,15-dimethyl-14-(2-methyloxiran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164239461
• PubChem CID: 16395734

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.382308
• LogD (pH = 7.4): 4.382308
• Log P: 4.382308
• 摩尔折射率: 95.5785 cm^3
• 极化性: 38.371487 Å^3
• 极化表面积: 29.6 Å^2
• 可自由旋转的化学键: 1
• 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