[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C23H19NO6 — CID 56670185

IUPAC[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H]1N=C(C(=O)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C23H19NO6/c1-14(25)28-17-12-13-18(26)29-22(17)19-21(16-10-6-3-7-11-16)30-23(24-19)20(27)15-8-4-2-5-9-15/h2-13,17,19,21-22H,1H3/t17-,19-,21+,22-/m0/s1
InChIKeyABKZTCQUTVFUPM-BZNRXQDOSA-N
MW405.41 g/mol
LogP2.82
Rot. Bonds5

About [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 56670185) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID56670185
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H]1N=C(C(=O)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C23H19NO6/c1-14(25)28-17-12-13-18(26)29-22(17)19-21(16-10-6-3-7-11-16)30-23(24-19)20(27)15-8-4-2-5-9-15/h2-13,17,19,21-22H,1H3/t17-,19-,21+,22-/m0/s1
InChIKeyABKZTCQUTVFUPM-BZNRXQDOSA-N
XLogP2.82
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 56670185) is [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H]1N=C(C(=O)c2ccccc2)O[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is ABKZTCQUTVFUPM-BZNRXQDOSA-N. The full InChI is InChI=1S/C23H19NO6/c1-14(25)28-17-12-13-18(26)29-22(17)19-21(16-10-6-3-7-11-16)30-23(24-19)20(27)15-8-4-2-5-9-15/h2-13,17,19,21-22H,1H3/t17-,19-,21+,22-/m0/s1.
What are the key properties of [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 405.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(4S,5R)-2-benzoyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 56670185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).