propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

C25H31NO5S — CID 67317383

IUPACpropan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2C=C[C@@H](O)Cc2ccccc2)s1
InChIInChI=1S/C25H31NO5S/c1-18(2)31-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-30-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyGQTJYYRHVOCQFO-LEWJYISDSA-N
MW457.59 g/mol
LogP4.62
Rot. Bonds10

About propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 67317383) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
PubChem CID67317383
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Namepropan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2C=C[C@@H](O)Cc2ccccc2)s1
InChIInChI=1S/C25H31NO5S/c1-18(2)31-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-30-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyGQTJYYRHVOCQFO-LEWJYISDSA-N
XLogP4.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (CID 67317383) is propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2C=C[C@@H](O)Cc2ccccc2)s1.
What is the InChIKey of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The InChIKey is GQTJYYRHVOCQFO-LEWJYISDSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-18(2)31-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-30-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67317383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).