1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde

C11H15NO5 — CID 88893147

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde
SMILESCc1cc(C=O)n([C@@H]2O[C@H](CO)C(O)C2O)c1
InChIInChI=1S/C11H15NO5/c1-6-2-7(4-13)12(3-6)11-10(16)9(15)8(5-14)17-11/h2-4,8-11,14-16H,5H2,1H3/t8-,9?,10?,11-/m1/s1
InChIKeyOLEZDMJJATUNPV-AGVGLQIMSA-N
MW241.24 g/mol
LogP-0.78
Rot. Bonds3

About 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde (PubChem CID 88893147) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde
PubChem CID88893147
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde
SMILESCc1cc(C=O)n([C@@H]2O[C@H](CO)C(O)C2O)c1
InChIInChI=1S/C11H15NO5/c1-6-2-7(4-13)12(3-6)11-10(16)9(15)8(5-14)17-11/h2-4,8-11,14-16H,5H2,1H3/t8-,9?,10?,11-/m1/s1
InChIKeyOLEZDMJJATUNPV-AGVGLQIMSA-N
XLogP-0.78
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde (CID 88893147) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde is Cc1cc(C=O)n([C@@H]2O[C@H](CO)C(O)C2O)c1.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde?
The InChIKey is OLEZDMJJATUNPV-AGVGLQIMSA-N. The full InChI is InChI=1S/C11H15NO5/c1-6-2-7(4-13)12(3-6)11-10(16)9(15)8(5-14)17-11/h2-4,8-11,14-16H,5H2,1H3/t8-,9?,10?,11-/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde?
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde has a molecular weight of 241.24 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 88893147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).