7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C21H35NO5S — CID 57082463

About 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 57082463) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• PubChem CID: 57082463
• Molecular Formula: C21H35NO5S
• Molecular Weight: 413.58 g/mol
• Exact Mass: 413.22
• IUPAC Name: 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CCC1C2CCC(O2)C1N(CCC1CCCCC1)S(=O)O
• InChI: InChI=1S/C21H35NO5S/c23-20(24)11-7-2-1-6-10-17-18-12-13-19(27-18)21(17)22(28(25)26)15-14-16-8-4-3-5-9-16/h1,6,16-19,21H,2-5,7-15H2,(H,23,24)(H,25,26)
• InChIKey: GFIINCYSZTZZBL-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The IUPAC name of 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 57082463) is 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

What is the SMILES notation for 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The canonical SMILES for 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1C2CCC(O2)C1N(CCC1CCCCC1)S(=O)O.

What is the InChIKey of 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The InChIKey is GFIINCYSZTZZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S/c23-20(24)11-7-2-1-6-10-17-18-12-13-19(27-18)21(17)22(28(25)26)15-14-16-8-4-3-5-9-16/h1,6,16-19,21H,2-5,7-15H2,(H,23,24)(H,25,26).

What are the key properties of 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 413.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 57082463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).