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

C22H24O4S — CID 126685136

IUPACmethyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@@H]2O)s1
InChIInChI=1S/C22H24O4S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h2-4,6-7,11,13,17-20,23-24H,5,8-9,14H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyDXVXIICHTWZKGL-YSTOQKLRSA-N
MW384.50 g/mol
LogP3.27
Rot. Bonds5

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

methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 126685136) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID126685136
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@@H]2O)s1
InChIInChI=1S/C22H24O4S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h2-4,6-7,11,13,17-20,23-24H,5,8-9,14H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyDXVXIICHTWZKGL-YSTOQKLRSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
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,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate (CID 126685136) is methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](C#Cc3ccccc3)[C@H](O)C[C@@H]2O)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is DXVXIICHTWZKGL-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H24O4S/c1-26-22(25)21-13-11-16(27-21)8-5-9-17-18(20(24)14-19(17)23)12-10-15-6-3-2-4-7-15/h2-4,6-7,11,13,17-20,23-24H,5,8-9,14H2,1H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5S)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.27, 5 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)-3,5-dihydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 126685136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).