[6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate

C13H9NO6 — CID 138542858

IUPAC[6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESO=C(Oc1coc(CO)cc1=O)c1cc2occc2[nH]1
InChIInChI=1S/C13H9NO6/c15-5-7-3-10(16)12(6-19-7)20-13(17)9-4-11-8(14-9)1-2-18-11/h1-4,6,14-15H,5H2
InChIKeyNTZJVKTUOPJPRS-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.43
Rot. Bonds3

About [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate

[6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 138542858) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID138542858
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name[6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESO=C(Oc1coc(CO)cc1=O)c1cc2occc2[nH]1
InChIInChI=1S/C13H9NO6/c15-5-7-3-10(16)12(6-19-7)20-13(17)9-4-11-8(14-9)1-2-18-11/h1-4,6,14-15H,5H2
InChIKeyNTZJVKTUOPJPRS-UHFFFAOYSA-N
XLogP1.43
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate (CID 138542858) is [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate is O=C(Oc1coc(CO)cc1=O)c1cc2occc2[nH]1.
What is the InChIKey of [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NTZJVKTUOPJPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-5-7-3-10(16)12(6-19-7)20-13(17)9-4-11-8(14-9)1-2-18-11/h1-4,6,14-15H,5H2.
What are the key properties of [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
[6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 275.22 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-4-oxopyran-3-yl] 4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 138542858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).