tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate

C22H24O4S — CID 134947357

IUPACtert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=C[C@@H](c2ccccc2)[C@H](c2cccs2)[C@@H](CC=O)O1
InChIInChI=1S/C22H24O4S/c1-22(2,3)26-21(24)18-14-16(15-8-5-4-6-9-15)20(17(25-18)11-12-23)19-10-7-13-27-19/h4-10,12-14,16-17,20H,11H2,1-3H3/t16-,17+,20-/m0/s1
InChIKeyVXUNUWHWWGUCDF-QKLQHJQFSA-N
MW384.50 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate

tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 134947357) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID134947357
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Nametert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(C)(C)OC(=O)C1=C[C@@H](c2ccccc2)[C@H](c2cccs2)[C@@H](CC=O)O1
InChIInChI=1S/C22H24O4S/c1-22(2,3)26-21(24)18-14-16(15-8-5-4-6-9-15)20(17(25-18)11-12-23)19-10-7-13-27-19/h4-10,12-14,16-17,20H,11H2,1-3H3/t16-,17+,20-/m0/s1
InChIKeyVXUNUWHWWGUCDF-QKLQHJQFSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-Methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate
CID 16745581
ethyl (2R,3R)-5-methyl-3-phenyl-2-(thiophene-2-carbonyl)-2,3-dihydrofuran-4-carboxylate
CID 101765432
Tert-butyl 2-methyl-6-oxo-4-phenyl-5-thiophen-2-ylpyran-3-carboxylate
CID 132529191
Tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
CID 132529192
(2-Oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate
CID 134963139
methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate
CID 134999358
methyl (2S,3R)-2-phenyl-3-thiophen-2-yloxirane-2-carboxylate
CID 135000922
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate
CID 138979267
dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate
CID 154719203
Dimethyl 2-methyl-4-thiophen-2-yl-2,5-dihydropyran-6,6-dicarboxylate
CID 155930143
4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate
CID 162417464
[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate
CID 154863238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate (CID 134947357) is tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate is CC(C)(C)OC(=O)C1=C[C@@H](c2ccccc2)[C@H](c2cccs2)[C@@H](CC=O)O1.
What is the InChIKey of tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is VXUNUWHWWGUCDF-QKLQHJQFSA-N. The full InChI is InChI=1S/C22H24O4S/c1-22(2,3)26-21(24)18-14-16(15-8-5-4-6-9-15)20(17(25-18)11-12-23)19-10-7-13-27-19/h4-10,12-14,16-17,20H,11H2,1-3H3/t16-,17+,20-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?
tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134947357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).