methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate

C21H15ClO4 — CID 138978417

IUPACmethyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@]1(C#Cc2ccccc2)OC(=O)C=C(c2ccccc2)[C@H]1Cl
InChIInChI=1S/C21H15ClO4/c1-25-20(24)21(13-12-15-8-4-2-5-9-15)19(22)17(14-18(23)26-21)16-10-6-3-7-11-16/h2-11,14,19H,1H3/t19-,21-/m1/s1
InChIKeyXSXRKMHROMZBMG-TZIWHRDSSA-N
MW366.80 g/mol
LogP3.20
Rot. Bonds2

About methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate

methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate (PubChem CID 138978417) has the molecular formula C21H15ClO4 and a molecular weight of 366.80 g/mol. Its IUPAC name is methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate
PubChem CID138978417
Molecular FormulaC21H15ClO4
Molecular Weight366.80 g/mol
Exact Mass366.07
IUPAC Namemethyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@]1(C#Cc2ccccc2)OC(=O)C=C(c2ccccc2)[C@H]1Cl
InChIInChI=1S/C21H15ClO4/c1-25-20(24)21(13-12-15-8-4-2-5-9-15)19(22)17(14-18(23)26-21)16-10-6-3-7-11-16/h2-11,14,19H,1H3/t19-,21-/m1/s1
InChIKeyXSXRKMHROMZBMG-TZIWHRDSSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135032131
methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135063303
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
CID 138979264
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
methyl (4S,5S)-5-methyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 10685281
methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate
CID 166441716
methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate
CID 162778643

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate (CID 138978417) is methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate is COC(=O)[C@]1(C#Cc2ccccc2)OC(=O)C=C(c2ccccc2)[C@H]1Cl.
What is the InChIKey of methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate?
The InChIKey is XSXRKMHROMZBMG-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H15ClO4/c1-25-20(24)21(13-12-15-8-4-2-5-9-15)19(22)17(14-18(23)26-21)16-10-6-3-7-11-16/h2-11,14,19H,1H3/t19-,21-/m1/s1.
What are the key properties of methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate?
methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate is sourced from PubChem (CID 138978417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).