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

C23H38O2S2 — CID 70353113

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

(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70353113) has the molecular formula C23H38O2S2 and a molecular weight of 410.69 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• PubChem CID: 70353113
• Molecular Formula: C23H38O2S2
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.23
• IUPAC Name: (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@H](CCCCSC2CCCCC2)[C@@H]2CC[C@H]1S2
• InChI: InChI=1S/C23H38O2S2/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)27-22)13-8-9-17-26-18-10-4-3-5-11-18/h1,6,18-22H,2-5,7-17H2,(H,24,25)/b6-1-/t19-,20+,21-,22+/m1/s1
• InChIKey: VPOYMERFGQOKCL-ZQGYEFITSA-N
• XLogP: 6.93
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	6.93
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,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70353113) is (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

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

The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@H](CCCCSC2CCCCC2)[C@@H]2CC[C@H]1S2.

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

The InChIKey is VPOYMERFGQOKCL-ZQGYEFITSA-N. The full InChI is InChI=1S/C23H38O2S2/c24-23(25)14-7-2-1-6-12-19-20(22-16-15-21(19)27-22)13-8-9-17-26-18-10-4-3-5-11-18/h1,6,18-22H,2-5,7-17H2,(H,24,25)/b6-1-/t19-,20+,21-,22+/m1/s1.

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

(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 410.69 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70353113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).