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

C23H21NO5 — CID 56663357

IUPAC[(2R,3S)-2-[(4S,5R)-2-benzyl-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(Cc2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C23H21NO5/c1-15(25)27-18-12-13-20(26)29-23(18)21-22(17-10-6-3-7-11-17)28-19(24-21)14-16-8-4-2-5-9-16/h2-13,18,21-23H,14H2,1H3/t18-,21-,22+,23-/m0/s1
InChIKeyBPHNGNKHJCVNOT-IITNATTFSA-N
MW391.42 g/mol
LogP3.18
Rot. Bonds5

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

[(2R,3S)-2-[(4S,5R)-2-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 56663357) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(2R,3S)-2-[(4S,5R)-2-benzyl-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-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID56663357
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[(2R,3S)-2-[(4S,5R)-2-benzyl-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(Cc2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C23H21NO5/c1-15(25)27-18-12-13-20(26)29-23(18)21-22(17-10-6-3-7-11-17)28-19(24-21)14-16-8-4-2-5-9-16/h2-13,18,21-23H,14H2,1H3/t18-,21-,22+,23-/m0/s1
InChIKeyBPHNGNKHJCVNOT-IITNATTFSA-N
XLogP3.18
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.18
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-benzyl-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-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 56663357) is [(2R,3S)-2-[(4S,5R)-2-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)O[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[(4S,5R)-2-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is BPHNGNKHJCVNOT-IITNATTFSA-N. The full InChI is InChI=1S/C23H21NO5/c1-15(25)27-18-12-13-20(26)29-23(18)21-22(17-10-6-3-7-11-17)28-19(24-21)14-16-8-4-2-5-9-16/h2-13,18,21-23H,14H2,1H3/t18-,21-,22+,23-/m0/s1.
What are the key properties of [(2R,3S)-2-[(4S,5R)-2-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-2-[(4S,5R)-2-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 391.42 g/mol, XLogP of 3.18, 5 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-benzyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 56663357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).