(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C22H36O4S — CID 70428411

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCS(=O)(=O)C1CCCCC1
InChIInChI=1S/C22H36O4S/c23-22(24)11-7-2-1-6-10-20-17-12-13-18(16-17)21(20)14-15-27(25,26)19-8-4-3-5-9-19/h1,6,17-21H,2-5,7-16H2,(H,23,24)/b6-1-/t17-,18+,20-,21+/m0/s1
InChIKeyAKIJFNOUVIUEHR-OZONUKACSA-N
MW396.59 g/mol
LogP4.99
Rot. Bonds10

About (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70428411) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70428411
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCS(=O)(=O)C1CCCCC1
InChIInChI=1S/C22H36O4S/c23-22(24)11-7-2-1-6-10-20-17-12-13-18(16-17)21(20)14-15-27(25,26)19-8-4-3-5-9-19/h1,6,17-21H,2-5,7-16H2,(H,23,24)/b6-1-/t17-,18+,20-,21+/m0/s1
InChIKeyAKIJFNOUVIUEHR-OZONUKACSA-N
XLogP4.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479446
7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54017741
7-[(1S,2S,3R,4R)-3-cyclohexylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54271035
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
5-cyclohexylsulfonylpentanoic acid
CID 60872104
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70428411) is (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCS(=O)(=O)C1CCCCC1.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is AKIJFNOUVIUEHR-OZONUKACSA-N. The full InChI is InChI=1S/C22H36O4S/c23-22(24)11-7-2-1-6-10-20-17-12-13-18(16-17)21(20)14-15-27(25,26)19-8-4-3-5-9-19/h1,6,17-21H,2-5,7-16H2,(H,23,24)/b6-1-/t17-,18+,20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 396.59 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70428411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).