[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate

C18H23NO6 — CID 20599320

IUPAC[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@]12CO[C@@H](c3ccccc3)N1C(=O)[C@H](O)[C@H]2O
InChIInChI=1S/C18H23NO6/c1-10(2)15(25-11(3)20)18-9-24-17(12-7-5-4-6-8-12)19(18)16(23)13(21)14(18)22/h4-8,10,13-15,17,21-22H,9H2,1-3H3/t13-,14-,15+,17+,18+/m1/s1
InChIKeyRKHZIQYBXIEGPS-YONAWACDSA-N
MW349.38 g/mol
LogP0.61
Rot. Bonds4

About [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate

[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate (PubChem CID 20599320) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
PubChem CID20599320
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@]12CO[C@@H](c3ccccc3)N1C(=O)[C@H](O)[C@H]2O
InChIInChI=1S/C18H23NO6/c1-10(2)15(25-11(3)20)18-9-24-17(12-7-5-4-6-8-12)19(18)16(23)13(21)14(18)22/h4-8,10,13-15,17,21-22H,9H2,1-3H3/t13-,14-,15+,17+,18+/m1/s1
InChIKeyRKHZIQYBXIEGPS-YONAWACDSA-N
XLogP0.61
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate (CID 20599320) is [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H](C(C)C)[C@@]12CO[C@@H](c3ccccc3)N1C(=O)[C@H](O)[C@H]2O.
What is the InChIKey of [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
The InChIKey is RKHZIQYBXIEGPS-YONAWACDSA-N. The full InChI is InChI=1S/C18H23NO6/c1-10(2)15(25-11(3)20)18-9-24-17(12-7-5-4-6-8-12)19(18)16(23)13(21)14(18)22/h4-8,10,13-15,17,21-22H,9H2,1-3H3/t13-,14-,15+,17+,18+/m1/s1.
What are the key properties of [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate has a molecular weight of 349.38 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 20599320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).