(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C22H38O2S2 — CID 70352694

About (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70352694) has the molecular formula C22H38O2S2 and a molecular weight of 398.68 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• PubChem CID: 70352694
• Molecular Formula: C22H38O2S2
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.23
• IUPAC Name: (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• SMILES: CCCCCCCCSC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
• InChI: InChI=1S/C22H38O2S2/c1-2-3-4-5-8-11-16-25-17-19-18(20-14-15-21(19)26-20)12-9-6-7-10-13-22(23)24/h6,9,18-21H,2-5,7-8,10-17H2,1H3,(H,23,24)/b9-6-/t18-,19+,20-,21+/m1/s1
• InChIKey: GADPRYKYHJCWKE-KFJHEQQTSA-N
• XLogP: 6.79
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70352694) is (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCCCCSC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2.

What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The InChIKey is GADPRYKYHJCWKE-KFJHEQQTSA-N. The full InChI is InChI=1S/C22H38O2S2/c1-2-3-4-5-8-11-16-25-17-19-18(20-14-15-21(19)26-20)12-9-6-7-10-13-22(23)24/h6,9,18-21H,2-5,7-8,10-17H2,1H3,(H,23,24)/b9-6-/t18-,19+,20-,21+/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 398.68 g/mol, XLogP of 6.79, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70352694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).