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

C22H36O3S — CID 54017741

IUPAC7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CS(=O)CC1CCCCC1
InChIInChI=1S/C22H36O3S/c23-22(24)11-7-2-1-6-10-20-18-12-13-19(14-18)21(20)16-26(25)15-17-8-4-3-5-9-17/h1,6,17-21H,2-5,7-16H2,(H,23,24)/t18-,19+,20-,21+,26?/m0/s1
InChIKeyKWTSEWPSDKFZDW-CZGRQRKNSA-N
MW380.59 g/mol
LogP5.18
Rot. Bonds10

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

7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 54017741) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID54017741
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC Name7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CS(=O)CC1CCCCC1
InChIInChI=1S/C22H36O3S/c23-22(24)11-7-2-1-6-10-20-18-12-13-19(14-18)21(20)16-26(25)15-17-8-4-3-5-9-17/h1,6,17-21H,2-5,7-16H2,(H,23,24)/t18-,19+,20-,21+,26?/m0/s1
InChIKeyKWTSEWPSDKFZDW-CZGRQRKNSA-N
XLogP5.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428411
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-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
(Z)-7-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 54017741) is 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CS(=O)CC1CCCCC1.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is KWTSEWPSDKFZDW-CZGRQRKNSA-N. The full InChI is InChI=1S/C22H36O3S/c23-22(24)11-7-2-1-6-10-20-18-12-13-19(14-18)21(20)16-26(25)15-17-8-4-3-5-9-17/h1,6,17-21H,2-5,7-16H2,(H,23,24)/t18-,19+,20-,21+,26?/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 380.59 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54017741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).