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

C22H33ClO5S — CID 118036994

IUPACmethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCC(O)C[C@H](O)C=C[C@H]1[C@@H](CCCc2ccc(C(=O)OC)s2)[C@@H](Cl)C[C@H]1O
InChIInChI=1S/C22H33ClO5S/c1-3-5-14(24)12-15(25)8-10-18-17(19(23)13-20(18)26)7-4-6-16-9-11-21(29-16)22(27)28-2/h8-11,14-15,17-20,24-26H,3-7,12-13H2,1-2H3/t14?,15-,17-,18+,19+,20-/m1/s1
InChIKeyAWHVYKXJFFUCKM-DQNSUWBNSA-N
MW445.02 g/mol
LogP3.93
Rot. Bonds11

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

methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118036994) has the molecular formula C22H33ClO5S and a molecular weight of 445.02 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID118036994
Molecular FormulaC22H33ClO5S
Molecular Weight445.02 g/mol
Exact Mass444.17
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCC(O)C[C@H](O)C=C[C@H]1[C@@H](CCCc2ccc(C(=O)OC)s2)[C@@H](Cl)C[C@H]1O
InChIInChI=1S/C22H33ClO5S/c1-3-5-14(24)12-15(25)8-10-18-17(19(23)13-20(18)26)7-4-6-16-9-11-21(29-16)22(27)28-2/h8-11,14-15,17-20,24-26H,3-7,12-13H2,1-2H3/t14?,15-,17-,18+,19+,20-/m1/s1
InChIKeyAWHVYKXJFFUCKM-DQNSUWBNSA-N
XLogP3.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.02
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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,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,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,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67379007
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
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871
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,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 91386205
2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 70992104
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
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 66909358

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118036994) is methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CCCC(O)C[C@H](O)C=C[C@H]1[C@@H](CCCc2ccc(C(=O)OC)s2)[C@@H](Cl)C[C@H]1O.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is AWHVYKXJFFUCKM-DQNSUWBNSA-N. The full InChI is InChI=1S/C22H33ClO5S/c1-3-5-14(24)12-15(25)8-10-18-17(19(23)13-20(18)26)7-4-6-16-9-11-21(29-16)22(27)28-2/h8-11,14-15,17-20,24-26H,3-7,12-13H2,1-2H3/t14?,15-,17-,18+,19+,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 445.02 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3,5-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118036994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).