[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate

C19H24N2O11 — CID 27059695

IUPAC[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O
InChIInChI=1S/C19H24N2O11/c1-9(22)20-7-15(21(10(2)23)19(20)28)17(31-13(5)26)18(32-14(6)27)16(30-12(4)25)8-29-11(3)24/h7,16-18H,8H2,1-6H3/t16-,17+,18+/m1/s1
InChIKeyQONCAQKKNWECFZ-SQNIBIBYSA-N
MW456.40 g/mol
LogP0.00
Rot. Bonds8

About [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate

[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate (PubChem CID 27059695) has the molecular formula C19H24N2O11 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
PubChem CID27059695
Molecular FormulaC19H24N2O11
Molecular Weight456.40 g/mol
Exact Mass456.14
IUPAC Name[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O
InChIInChI=1S/C19H24N2O11/c1-9(22)20-7-15(21(10(2)23)19(20)28)17(31-13(5)26)18(32-14(6)27)16(30-12(4)25)8-29-11(3)24/h7,16-18H,8H2,1-6H3/t16-,17+,18+/m1/s1
InChIKeyQONCAQKKNWECFZ-SQNIBIBYSA-N
XLogP0.00
TPSA166.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
CID 16750841
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
CID 91445924
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate?
The IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate (CID 27059695) is [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O.
What is the InChIKey of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate?
The InChIKey is QONCAQKKNWECFZ-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H24N2O11/c1-9(22)20-7-15(21(10(2)23)19(20)28)17(31-13(5)26)18(32-14(6)27)16(30-12(4)25)8-29-11(3)24/h7,16-18H,8H2,1-6H3/t16-,17+,18+/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate?
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate has a molecular weight of 456.40 g/mol, XLogP of 0.00, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate is sourced from PubChem (CID 27059695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).