(1R,4R,6S,7S,11R)-6-acetyl-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

• ChemBase编号: 207114
• 分子式: C22H30O3
• 平均质量: 342.4718
• 单一同位素质量: 342.21949482
• SMILES: [C@]12([C@](O2)(CC2[C@@]1(CCC1[C@@]3(C(=CC(=O)CC3)CC[C@@H]21)C)C)C)C(=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1C[C@@]1([C@]2(O1)C(=O)C)C)C)C
• InChI: InChI=1S/C22H30O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h11,16-18H,5-10,12H2,1-4H3/t16-,17?,18?,19+,20+,21-,22+/m1/s1
• InChIKey: DVBAEBPCDUVZPB-PWOUERETSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,6S,7S,11R)-6-acetyl-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one
• IUPAC传统名: (1R,4R,6S,7S,11R)-6-acetyl-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one

登记号

• PubChem SID: 164263024
• PubChem CID: 16401769

理论计算性质

• Acid pKa: 17.55928
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7685559
• LogD (pH = 7.4): 3.7685559
• Log P: 3.7685559
• 摩尔折射率: 96.5949 cm^3
• 极化性: 38.199684 Å^3
• 极化表面积: 43.37 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