[(6aR,10aR)-1-[(tert-butyldimethylsilyl)oxy]-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-9-yl]methyl acetate

• ChemBase编号: 163317
• 分子式: C29H46O4Si
• 平均质量: 486.75864
• 单一同位素质量: 486.31653648
• SMILES: C1(=C[C@@H]2[C@@H](CC1)C(Oc1c2c(cc(c1)CCCCC)O[Si](C(C)(C)C)(C)C)(C)C)COC(=O)C
• Canonical SMILES: CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1)O[Si](C(C)(C)C)(C)C)C=C(CC3)COC(=O)C
• InChI: InChI=1S/C29H46O4Si/c1-10-11-12-13-21-17-25-27(26(18-21)33-34(8,9)28(3,4)5)23-16-22(19-31-20(2)30)14-15-24(23)29(6,7)32-25/h16-18,23-24H,10-15,19H2,1-9H3/t23-,24-/m1/s1
• InChIKey: SCKLQDZODWBYFB-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: [(6aR,10aR)-1-[(tert-butyldimethylsilyl)oxy]-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-9-yl]methyl acetate
• IUPAC传统名: [(6aR,10aR)-1-[(tert-butyldimethylsilyl)oxy]-6,6-dimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-9-yl]methyl acetate
• 别名: (6aR-trans)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6a,7,8,10a-tetrahydro-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-methanol; (6aR-trans)-1-[(tert-Butyl)dimethylsilyloxy]-6a,7,8,10a-tetrahydro-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-methanol; 1-O-[(tert-Butyl)dimethylsilyloxy]-11-acetyloxy-Δ9-tetrahydro Cannabinol

登记号

• CAS号: 123718-51-4
• PubChem SID: 162257452
• PubChem CID: 71314383

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.6906
• LogD (pH = 7.4): 6.6906
• Log P: 6.6906
• 摩尔折射率: 137.5078 cm^3
• 极化性: 55.96008 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether

详细说明

Toronto Research Chemicals - B691120

Used in the preparation of Tetrahydrocannabinol (T293200) derivatives.