(2R,7R,9S,15R,16S)-15-ethynyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,15-diol

• ChemBase编号: 191601
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: [C@]123O[C@H]1CC1C([C@]2(CCC(C3)O)C)CC[C@]2(C1CC[C@]2(C#C)O)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2C[C@H]2[C@@]3([C@]1(C)CCC(C3)O)O2
• InChI: InChI=1S/C21H30O3/c1-4-20(23)10-7-15-14-11-17-21(24-17)12-13(22)5-8-19(21,3)16(14)6-9-18(15,20)2/h1,13-17,22-23H,5-12H2,2-3H3/t13?,14?,15?,16?,17-,18-,19+,20-,21-/m0/s1
• InChIKey: ODMURDDTNPVMMD-FYLQOLNFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,7R,9S,15R,16S)-15-ethynyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane-5,15-diol
• IUPAC传统名: (2R,7R,9S,15R,16S)-15-ethynyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane-5,15-diol

登记号

• PubChem SID: 164247511
• PubChem CID: 16397689

理论计算性质

• Acid pKa: 15.161281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2103148
• LogD (pH = 7.4): 2.2103148
• Log P: 2.2103148
• 摩尔折射率: 91.4369 cm^3
• 极化性: 36.597748 Å^3
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 0
• 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