4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol

C27H41NO2S — CID 156744330

About 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol

4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol (PubChem CID 156744330) has the molecular formula C27H41NO2S and a molecular weight of 443.70 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
• PubChem CID: 156744330
• Molecular Formula: C27H41NO2S
• Molecular Weight: 443.70 g/mol
• Exact Mass: 443.29
• IUPAC Name: 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
• SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SN1CC2(CCC2)C1
• InChI: InChI=1S/C27H41NO2S/c1-5-6-7-12-22-17-24(29)23(14-13-21(4)11-8-10-20(2)3)25(30)26(22)31-28-18-27(19-28)15-9-16-27/h10,13,17,29-30H,5-9,11-12,14-16,18-19H2,1-4H3/b21-13+
• InChIKey: OHYDOEKUCQYFIA-FYJGNVAPSA-N
• XLogP: 7.56
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.70
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?

The IUPAC name of 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol (CID 156744330) is 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol.

What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?

The canonical SMILES for 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SN1CC2(CCC2)C1.

What is the InChIKey of 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?

The InChIKey is OHYDOEKUCQYFIA-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H41NO2S/c1-5-6-7-12-22-17-24(29)23(14-13-21(4)11-8-10-20(2)3)25(30)26(22)31-28-18-27(19-28)15-9-16-27/h10,13,17,29-30H,5-9,11-12,14-16,18-19H2,1-4H3/b21-13+.

What are the key properties of 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?

4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol has a molecular weight of 443.70 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 156744330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).