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

C17H17NO5 — CID 56683718

IUPAC[(2R,3S)-2-[(4S,5R)-2-methyl-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[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO5/c1-10-18-15(16(21-10)12-6-4-3-5-7-12)17-13(22-11(2)19)8-9-14(20)23-17/h3-9,13,15-17H,1-2H3/t13-,15-,16+,17-/m0/s1
InChIKeyZLTROWGKZZVABE-LLLHUVSDSA-N
MW315.33 g/mol
LogP1.96
Rot. Bonds3

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

[(2R,3S)-2-[(4S,5R)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 56683718) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(2R,3S)-2-[(4S,5R)-2-methyl-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-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID56683718
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[(2R,3S)-2-[(4S,5R)-2-methyl-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[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO5/c1-10-18-15(16(21-10)12-6-4-3-5-7-12)17-13(22-11(2)19)8-9-14(20)23-17/h3-9,13,15-17H,1-2H3/t13-,15-,16+,17-/m0/s1
InChIKeyZLTROWGKZZVABE-LLLHUVSDSA-N
XLogP1.96
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(4S,5R)-2-methyl-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-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 56683718) is [(2R,3S)-2-[(4S,5R)-2-methyl-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-methyl-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-methyl-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[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[(4S,5R)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is ZLTROWGKZZVABE-LLLHUVSDSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-18-15(16(21-10)12-6-4-3-5-7-12)17-13(22-11(2)19)8-9-14(20)23-17/h3-9,13,15-17H,1-2H3/t13-,15-,16+,17-/m0/s1.
What are the key properties of [(2R,3S)-2-[(4S,5R)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-2-[(4S,5R)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 315.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(4S,5R)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 56683718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).