7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C22H37NO4S — CID 54477889

About 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 54477889) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• PubChem CID: 54477889
• Molecular Formula: C22H37NO4S
• Molecular Weight: 411.61 g/mol
• Exact Mass: 411.24
• IUPAC Name: 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• SMILES: CCCCC=COS(=O)NC1C[C@H]2C[C@@H](C1CC=CCCCC(=O)O)C2(C)C
• InChI: InChI=1S/C22H37NO4S/c1-4-5-6-11-14-27-28(26)23-20-16-17-15-19(22(17,2)3)18(20)12-9-7-8-10-13-21(24)25/h7,9,11,14,17-20,23H,4-6,8,10,12-13,15-16H2,1-3H3,(H,24,25)/t17-,18?,19+,20?,28?/m1/s1
• InChIKey: XMWJMBUXJDJMFX-BOKGWTPOSA-N
• XLogP: 5.13
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The IUPAC name of 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 54477889) is 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CCCCC=COS(=O)NC1C[C@H]2C[C@@H](C1CC=CCCCC(=O)O)C2(C)C.

What is the InChIKey of 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The InChIKey is XMWJMBUXJDJMFX-BOKGWTPOSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-4-5-6-11-14-27-28(26)23-20-16-17-15-19(22(17,2)3)18(20)12-9-7-8-10-13-21(24)25/h7,9,11,14,17-20,23H,4-6,8,10,12-13,15-16H2,1-3H3,(H,24,25)/t17-,18?,19+,20?,28?/m1/s1.

What are the key properties of 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 411.61 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5R)-3-(hex-1-enoxysulfinylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54477889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).