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

C53H72Cl2O8S2 — CID 158763321

IUPAC5-[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
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C(=O)OC(C)C)s3)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C28H39ClO4S.C25H33ClO4S/c1-4-5-6-10-24(30)19-11-13-20(14-12-19)27-22(23(29)17-25(27)31)9-7-8-21-15-16-26(34-21)28(32)33-18(2)3;1-2-3-4-8-21(27)16-9-11-17(12-10-16)24-19(20(26)15-22(24)28)7-5-6-18-13-14-23(31-18)25(29)30/h11-16,18,22-25,27,30-31H,4-10,17H2,1-3H3;9-14,19-22,24,27-28H,2-8,15H2,1H3,(H,29,30)/t22-,23+,24?,25+,27+;19-,20+,21?,22+,24+/m00/s1
InChIKeyIOYFMRHZTWCUPH-MOSFAGSISA-N
MW972.19 g/mol
LogP13.18
Rot. Bonds23

About 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

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 (PubChem CID 158763321) has the molecular formula C53H72Cl2O8S2 and a molecular weight of 972.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID158763321
Molecular FormulaC53H72Cl2O8S2
Molecular Weight972.19 g/mol
Exact Mass970.40
IUPAC Name5-[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
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C(=O)OC(C)C)s3)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C28H39ClO4S.C25H33ClO4S/c1-4-5-6-10-24(30)19-11-13-20(14-12-19)27-22(23(29)17-25(27)31)9-7-8-21-15-16-26(34-21)28(32)33-18(2)3;1-2-3-4-8-21(27)16-9-11-17(12-10-16)24-19(20(26)15-22(24)28)7-5-6-18-13-14-23(31-18)25(29)30/h11-16,18,22-25,27,30-31H,4-10,17H2,1-3H3;9-14,19-22,24,27-28H,2-8,15H2,1H3,(H,29,30)/t22-,23+,24?,25+,27+;19-,20+,21?,22+,24+/m00/s1
InChIKeyIOYFMRHZTWCUPH-MOSFAGSISA-N
XLogP13.18
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.19
LogP ≤ 513.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440
5-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]pentanoic acid
CID 89148457
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647
propan-2-yl 5-[3-[(4R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 68943542
propan-2-yl 5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 24748704
methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187628
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
CID 89328080
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)cc1.CCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C(=O)OC(C)C)s3)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of 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?
The InChIKey is IOYFMRHZTWCUPH-MOSFAGSISA-N. The full InChI is InChI=1S/C28H39ClO4S.C25H33ClO4S/c1-4-5-6-10-24(30)19-11-13-20(14-12-19)27-22(23(29)17-25(27)31)9-7-8-21-15-16-26(34-21)28(32)33-18(2)3;1-2-3-4-8-21(27)16-9-11-17(12-10-16)24-19(20(26)15-22(24)28)7-5-6-18-13-14-23(31-18)25(29)30/h11-16,18,22-25,27,30-31H,4-10,17H2,1-3H3;9-14,19-22,24,27-28H,2-8,15H2,1H3,(H,29,30)/t22-,23+,24?,25+,27+;19-,20+,21?,22+,24+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 972.19 g/mol, XLogP of 13.18, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158763321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).