methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C22H31ClO3S — CID 67379007

IUPACmethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@H](C=CC3CCCCC3)[C@H](O)C[C@@H]2Cl)s1
InChIInChI=1S/C22H31ClO3S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h10-13,15,17-20,24H,2-9,14H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyYDOGJRPKVRKHFB-FUMNGEBKSA-N
MW411.01 g/mol
LogP5.60
Rot. Bonds7

About methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 67379007) has the molecular formula C22H31ClO3S and a molecular weight of 411.01 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID67379007
Molecular FormulaC22H31ClO3S
Molecular Weight411.01 g/mol
Exact Mass410.17
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@H](C=CC3CCCCC3)[C@H](O)C[C@@H]2Cl)s1
InChIInChI=1S/C22H31ClO3S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h10-13,15,17-20,24H,2-9,14H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyYDOGJRPKVRKHFB-FUMNGEBKSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.01
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(1R,2R,3R,5R)-5-chloro-2-(2-cyclopentylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid;ethynylcyclopentane;[(E)-2-iodoethenyl]cyclopentane
CID 162268145
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 121278725
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118048192
methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187628
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118036994
methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187627
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 58358457
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[2-(3-hydroxy-5-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123353886
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 173487594
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 118036749
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67244079

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 67379007) is methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@H](C=CC3CCCCC3)[C@H](O)C[C@@H]2Cl)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is YDOGJRPKVRKHFB-FUMNGEBKSA-N. The full InChI is InChI=1S/C22H31ClO3S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h10-13,15,17-20,24H,2-9,14H2,1H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 411.01 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67379007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).