[(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

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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).