(15S)-6,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-3-yl acetate

• ChemBase编号: 183996
• 分子式: C21H26O3
• 平均质量: 326.42934
• 单一同位素质量: 326.18819469
• SMILES: C12c3c(OC(=O)C)ccc(c3CCC1C1[C@@](C(=O)CC1)(CC2)C)C
• Canonical SMILES: CC(=O)Oc1ccc(c2c1C1CC[C@]3(C(C1CC2)CCC3=O)C)C
• InChI: InChI=1S/C21H26O3/c1-12-4-8-18(24-13(2)22)20-14(12)5-6-15-16(20)10-11-21(3)17(15)7-9-19(21)23/h4,8,15-17H,5-7,9-11H2,1-3H3/t15?,16?,17?,21-/m0/s1
• InChIKey: RNKRHMVSDHMQGT-QWIDGOMASA-N

名称和登记号

名称

• IUPAC标准名: (15S)-6,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-3-yl acetate
• IUPAC传统名: (15S)-6,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-3-yl acetate

登记号

• PubChem SID: 164239906
• PubChem CID: 16395858

理论计算性质

• Acid pKa: 19.957514
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.733277
• LogD (pH = 7.4): 4.733277
• Log P: 4.733277
• 摩尔折射率: 93.2751 cm^3
• 极化性: 36.346107 Å^3
• 极化表面积: 43.37 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: Rare Derivatives of Natural Compounds