[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate

C15H19NO6 — CID 102417461

IUPAC[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1c1cc(C(C)=O)c(C)[nH]1
InChIInChI=1S/C15H19NO6/c1-7-11(8(2)17)5-12(16-7)14-15(22-10(4)19)13(6-20-14)21-9(3)18/h5,13-16H,6H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyMIGBFFRWMWSOGC-QLFBSQMISA-N
MW309.32 g/mol
LogP1.46
Rot. Bonds4

About [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate

[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate (PubChem CID 102417461) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate
PubChem CID102417461
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1c1cc(C(C)=O)c(C)[nH]1
InChIInChI=1S/C15H19NO6/c1-7-11(8(2)17)5-12(16-7)14-15(22-10(4)19)13(6-20-14)21-9(3)18/h5,13-16H,6H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyMIGBFFRWMWSOGC-QLFBSQMISA-N
XLogP1.46
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate with MolForge

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Related Compounds

Pyrrole condensate
CID 193415
6,6-Dimethyl-2-erythrofuranosyl-4,5,6,7-tetrahydroindol-4-one
CID 130276
Ver I
CID 165407
Ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate
CID 597294
ethyl 5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 12303546
Ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1h-pyrrole-2-carboxylate
CID 291755
2-(3,4-dihydroxyoxolan-2-yl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 335458
5-(1,1-Dimethyl-5-oxohexyl)-2-methyl-1H-pyrrole-3-carboxylic acid, methyl ester
CID 602058
2-(2,3,5-Tri-O-acetyl-beta-d-ribofuranosyl)-4,5,6,7-tetrahydroindol-4-one
CID 611716
dimethyl 5-phenyl-1H-pyrrole-2,3-dicarboxylate
CID 12232263
ethyl 5-butyl-2-methyl-1H-pyrrole-3-carboxylate
CID 16107679
Ethyl 4-acetyl-5-methyl-1H-pyrrole-2-carboxylate
CID 21600139

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate (CID 102417461) is [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@H]1c1cc(C(C)=O)c(C)[nH]1.
What is the InChIKey of [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate?
The InChIKey is MIGBFFRWMWSOGC-QLFBSQMISA-N. The full InChI is InChI=1S/C15H19NO6/c1-7-11(8(2)17)5-12(16-7)14-15(22-10(4)19)13(6-20-14)21-9(3)18/h5,13-16H,6H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate?
[(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate has a molecular weight of 309.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-(4-acetyl-5-methyl-1H-pyrrol-2-yl)-4-acetyloxyoxolan-3-yl] acetate is sourced from PubChem (CID 102417461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).