(1S,5S,9R,13S)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one

• ChemBase编号: 205849
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: C12=CC[C@@]34C([C@@H]2CCC2[C@@]1(CCC(=O)C2)C)CC[C@@H]3C(OC4)(O)C
• Canonical SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1C2=CC[C@]23C1CC[C@@H]3C(OC2)(C)O)C
• InChI: InChI=1S/C21H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-24-20(2,23)18(21)6-5-17(15)21/h8,13,15,17-18,23H,3-7,9-12H2,1-2H3/t13?,15-,17?,18-,19+,20?,21-/m1/s1
• InChIKey: JGBMULDFHPMVIA-QRBGJMOHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,9R,13S)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^2,^9.0^5,^9.0^1^3,^1^8]icos-11-en-16-one
• IUPAC传统名: (1S,5S,9R,13S)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.0^2,^9.0^5,^9.0^1^3,^1^8]icos-11-en-16-one

登记号

• PubChem SID: 164261759
• PubChem CID: 16401464

理论计算性质

• Acid pKa: 12.055056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8152037
• LogD (pH = 7.4): 2.8151944
• Log P: 2.815204
• 摩尔折射率: 93.7094 cm^3
• 极化性: 36.90501 Å^3
• 极化表面积: 46.53 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