(10R,15S)-3-hydroxy-6,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase编号: 182066
• 分子式: C19H24O2
• 平均质量: 284.39266
• 单一同位素质量: 284.17763001
• SMILES: C12[C@H](C3[C@@](C(=O)CC3)(CC2)C)CCc2c1c(ccc2C)O
• Canonical SMILES: Oc1ccc(c2c1C1CC[C@]3(C([C@@H]1CC2)CCC3=O)C)C
• InChI: InChI=1S/C19H24O2/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3,7,13-15,20H,4-6,8-10H2,1-2H3/t13-,14?,15?,19+/m1/s1
• InChIKey: KMBPNGRHBLMCOV-JXGBTDEFSA-N

名称和登记号

名称

• IUPAC标准名: (10R,15S)-3-hydroxy-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC传统名: (10R,15S)-3-hydroxy-6,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one

登记号

• PubChem SID: 164237976
• PubChem CID: 16395349

理论计算性质

• Acid pKa: 10.87118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8224487
• LogD (pH = 7.4): 4.8223042
• Log P: 4.8224506
• 摩尔折射率: 84.1236 cm^3
• 极化性: 32.52761 Å^3
• 极化表面积: 37.3 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