methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate

C26H35ClO4S — CID 68585208

IUPACmethyl 5-[3-[(1R,2S,3R,5S)-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)OC)s3)[C@@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C26H35ClO4S/c1-3-4-5-9-22(28)17-10-12-18(13-11-17)25-20(21(27)16-23(25)29)8-6-7-19-14-15-24(32-19)26(30)31-2/h10-15,20-23,25,28-29H,3-9,16H2,1-2H3/t20-,21-,22?,23+,25+/m0/s1
InChIKeyRCTCWKDGDGPJFM-BXSPSTCZSA-N
MW479.08 g/mol
LogP6.24
Rot. Bonds11

About methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 68585208) has the molecular formula C26H35ClO4S and a molecular weight of 479.08 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID68585208
Molecular FormulaC26H35ClO4S
Molecular Weight479.08 g/mol
Exact Mass478.19
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5S)-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)OC)s3)[C@@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C26H35ClO4S/c1-3-4-5-9-22(28)17-10-12-18(13-11-17)25-20(21(27)16-23(25)29)8-6-7-19-14-15-24(32-19)26(30)31-2/h10-15,20-23,25,28-29H,3-9,16H2,1-2H3/t20-,21-,22?,23+,25+/m0/s1
InChIKeyRCTCWKDGDGPJFM-BXSPSTCZSA-N
XLogP6.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.08
LogP ≤ 56.24
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate (CID 68585208) is methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-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)OC)s3)[C@@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is RCTCWKDGDGPJFM-BXSPSTCZSA-N. The full InChI is InChI=1S/C26H35ClO4S/c1-3-4-5-9-22(28)17-10-12-18(13-11-17)25-20(21(27)16-23(25)29)8-6-7-19-14-15-24(32-19)26(30)31-2/h10-15,20-23,25,28-29H,3-9,16H2,1-2H3/t20-,21-,22?,23+,25+/m0/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 479.08 g/mol, XLogP of 6.24, 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,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 68585208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).