methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate

C26H27F3O4S — CID 58184517

IUPACmethyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(F)(F)F)s1
InChIInChI=1S/C26H27F3O4S/c1-17-16-25(26(27,28)29,33-18(2)30)22(21(17)14-12-19-8-5-4-6-9-19)11-7-10-20-13-15-23(34-20)24(31)32-3/h4-6,8-9,13,15,17,21-22H,7,10-11,16H2,1-3H3/t17-,21+,22-,25+/m1/s1
InChIKeyPOXHYANQRNUPIX-GUJWQKPFSA-N
MW492.56 g/mol
LogP6.05
Rot. Bonds6

About methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58184517) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID58184517
Molecular FormulaC26H27F3O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Namemethyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(F)(F)F)s1
InChIInChI=1S/C26H27F3O4S/c1-17-16-25(26(27,28)29,33-18(2)30)22(21(17)14-12-19-8-5-4-6-9-19)11-7-10-20-13-15-23(34-20)24(31)32-3/h4-6,8-9,13,15,17,21-22H,7,10-11,16H2,1-3H3/t17-,21+,22-,25+/m1/s1
InChIKeyPOXHYANQRNUPIX-GUJWQKPFSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 58184517) is methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](C)C[C@@]2(OC(C)=O)C(F)(F)F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is POXHYANQRNUPIX-GUJWQKPFSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-17-16-25(26(27,28)29,33-18(2)30)22(21(17)14-12-19-8-5-4-6-9-19)11-7-10-20-13-15-23(34-20)24(31)32-3/h4-6,8-9,13,15,17,21-22H,7,10-11,16H2,1-3H3/t17-,21+,22-,25+/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,4R,5S)-2-acetyloxy-4-methyl-5-(2-phenylethynyl)-2-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58184517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).