[1-(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 22600071

IUPAC[1-(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)OC(C(C)C)C12COC(c3ccccc3)N1C(=O)C(O)C2O
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
InChIKeyRKHZIQYBXIEGPS-UHFFFAOYSA-N
MW349.38 g/mol
LogP0.61
Rot. Bonds4

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

[1-(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 22600071) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [1-(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[1-(6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-2-methylpropyl] acetate
PubChem CID22600071
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[1-(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)OC(C(C)C)C12COC(c3ccccc3)N1C(=O)C(O)C2O
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
InChIKeyRKHZIQYBXIEGPS-UHFFFAOYSA-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

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
Methyl 7-(benzoyloxy)-2-hydroxy-3-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 496831
Anvhfuzpeonrsh-jfgnbeqysa-
CID 10998513
ethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995489
(3R,6S,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424203
(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 45103420
(3S,7aR)-7a-[(1R)-1-hydroxy-2-methylprop-2-enyl]-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 135013946
(3S,7aR)-7a-(1-hydroxy-2-methylpropyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 135014046
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017249
methyl (3R,6S,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017357
methyl (3S,7S,8R,10S)-10-hydroxy-6,6-dimethyl-5-oxo-1-phenyl-4,9-dioxa-2-azatricyclo[5.2.1.03,8]decane-2-carboxylate
CID 135019659

Frequently Asked Questions

What is the IUPAC name of [1-(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 [1-(6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-2-methylpropyl] acetate (CID 22600071) is [1-(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 [1-(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 [1-(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)OC(C(C)C)C12COC(c3ccccc3)N1C(=O)C(O)C2O.
What is the InChIKey of [1-(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-UHFFFAOYSA-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.
What are the key properties of [1-(6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-2-methylpropyl] acetate?
[1-(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 [1-(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 22600071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).