(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid

• ChemBase编号: 129791
• 分子式: C22H30O4
• 平均质量: 358.4712
• 单一同位素质量: 358.21440944
• SMILES: CCCCCc1cc2c([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)c(c1C(=O)O)O
• Canonical SMILES: CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)C
• InChI: InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
• InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid
• IUPAC传统名: (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid
• 别名: Δ9-四氢大麻酚酸 A; THCA-A; Δ9-Tetrahydrocannabinolic acid A; Tetrahydrocannabinolic acid

登记号

• CAS号: 23978-85-0
• MDL号: MFCD20133805
• PubChem SID: 162224079
• PubChem CID: 98523
• 维基百科标题: Tetrahydrocannabinolic_acid

理论计算性质

• Acid pKa: 2.8862457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6866982
• LogD (pH = 7.4): 2.7650998
• Log P: 6.25174
• 摩尔折射率: 103.9897 cm^3
• 极化性: 39.77692 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: USDEA Schedule I; Home Office Schedule 1; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)
• 级别: analytical standard, for drug analysis
• 适用性: corresponds for H-NMR
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H30O4