(2R,5S,7R,9S,11R,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one

• ChemBase编号: 181822
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: [C@]123O[C@H]1C[C@@H]1C([C@]2(CC[C@@H](C3)O)C)CC[C@]2(C1CCC2=O)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3C[C@@H]1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C19H28O3/c1-17-7-6-14-12(13(17)3-4-15(17)21)9-16-19(22-16)10-11(20)5-8-18(14,19)2/h11-14,16,20H,3-10H2,1-2H3/t11-,12-,13?,14?,16-,17-,18+,19-/m0/s1
• InChIKey: RPCXNBAEOGUYLZ-ICNPUATDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,7R,9S,11R,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-15-one
• IUPAC传统名: (2R,5S,7R,9S,11R,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-15-one

登记号

• PubChem SID: 164237732
• PubChem CID: 16395295

理论计算性质

• Acid pKa: 15.161274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6219907
• LogD (pH = 7.4): 2.6219907
• Log P: 2.6219907
• 摩尔折射率: 83.1448 cm^3
• 极化性: 33.467564 Å^3
• 极化表面积: 49.83 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: Derivatives & analogs of Natural Compounds