methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate

C22H33ClO4S — CID 89187628

IUPACmethyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)/C=C/C1[C@@H](CCCc2ccc(C(=O)OC)s2)C(Cl)C[C@H]1O
InChIInChI=1S/C22H33ClO4S/c1-3-4-5-7-15(24)10-12-18-17(19(23)14-20(18)25)9-6-8-16-11-13-21(28-16)22(26)27-2/h10-13,15,17-20,24-25H,3-9,14H2,1-2H3/b12-10+/t15?,17-,18?,19?,20-/m1/s1
InChIKeyMVXJFLIEGVBBEV-CIVDAZAWSA-N
MW429.02 g/mol
LogP4.96
Rot. Bonds11

About methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 89187628) has the molecular formula C22H33ClO4S and a molecular weight of 429.02 g/mol. Its IUPAC name is methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID89187628
Molecular FormulaC22H33ClO4S
Molecular Weight429.02 g/mol
Exact Mass428.18
IUPAC Namemethyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)/C=C/C1[C@@H](CCCc2ccc(C(=O)OC)s2)C(Cl)C[C@H]1O
InChIInChI=1S/C22H33ClO4S/c1-3-4-5-7-15(24)10-12-18-17(19(23)14-20(18)25)9-6-8-16-11-13-21(28-16)22(26)27-2/h10-13,15,17-20,24-25H,3-9,14H2,1-2H3/b12-10+/t15?,17-,18?,19?,20-/m1/s1
InChIKeyMVXJFLIEGVBBEV-CIVDAZAWSA-N
XLogP4.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.02
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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
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,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208
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-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 91386205
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 67478641
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;propan-2-yl 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 158763321

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate (CID 89187628) is methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate is CCCCCC(O)/C=C/C1[C@@H](CCCc2ccc(C(=O)OC)s2)C(Cl)C[C@H]1O.
What is the InChIKey of methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is MVXJFLIEGVBBEV-CIVDAZAWSA-N. The full InChI is InChI=1S/C22H33ClO4S/c1-3-4-5-7-15(24)10-12-18-17(19(23)14-20(18)25)9-6-8-16-11-13-21(28-16)22(26)27-2/h10-13,15,17-20,24-25H,3-9,14H2,1-2H3/b12-10+/t15?,17-,18?,19?,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 429.02 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 89187628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).