[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate

C18H21NO7 — CID 59896119

IUPAC[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1COC(c2cccc(OC(C)=O)c2C)=N1
InChIInChI=1S/C18H21NO7/c1-10-14(6-5-7-16(10)25-12(3)21)18-19-15(8-24-18)17(26-13(4)22)9-23-11(2)20/h5-7,15,17H,8-9H2,1-4H3/t15-,17-/m0/s1
InChIKeyBSMIINMKRBKKPV-RDJZCZTQSA-N
MW363.37 g/mol
LogP1.56
Rot. Bonds6

About [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate (PubChem CID 59896119) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate
PubChem CID59896119
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1COC(c2cccc(OC(C)=O)c2C)=N1
InChIInChI=1S/C18H21NO7/c1-10-14(6-5-7-16(10)25-12(3)21)18-19-15(8-24-18)17(26-13(4)22)9-23-11(2)20/h5-7,15,17H,8-9H2,1-4H3/t15-,17-/m0/s1
InChIKeyBSMIINMKRBKKPV-RDJZCZTQSA-N
XLogP1.56
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate (CID 59896119) is [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H]1COC(c2cccc(OC(C)=O)c2C)=N1.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate?
The InChIKey is BSMIINMKRBKKPV-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21NO7/c1-10-14(6-5-7-16(10)25-12(3)21)18-19-15(8-24-18)17(26-13(4)22)9-23-11(2)20/h5-7,15,17H,8-9H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate has a molecular weight of 363.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(4S)-2-(3-acetyloxy-2-methylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl] acetate is sourced from PubChem (CID 59896119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).