(4R,6S,7S,11R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl acetate

• ChemBase编号: 182009
• 分子式: C21H30O4
• 平均质量: 346.4605
• 单一同位素质量: 346.21440944
• SMILES: [C@@]12(O[C@@H]2CC2[C@@]1(CCC1[C@@]3(C(=CCC21)CC(OC(=O)C)CC3)C)C)O
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@@H]3[C@@]2(O)O3)C)C1)C
• InChI: InChI=1S/C21H30O4/c1-12(22)24-14-6-8-19(2)13(10-14)4-5-15-16(19)7-9-20(3)17(15)11-18-21(20,23)25-18/h4,14-18,23H,5-11H2,1-3H3/t14?,15?,16?,17?,18-,19+,20+,21-/m1/s1
• InChIKey: VDWPXFJLZWNCAR-BWLHEUOQSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6S,7S,11R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl acetate
• IUPAC传统名: (4R,6S,7S,11R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl acetate

登记号

• PubChem SID: 164237919
• PubChem CID: 16395337

理论计算性质

• Acid pKa: 10.996982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1364174
• LogD (pH = 7.4): 3.136309
• Log P: 3.1364186
• 摩尔折射率: 93.9514 cm^3
• 极化性: 37.607018 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 2
• 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