1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione

C10H13NO7 — CID 15545220

IUPAC1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H13NO7/c12-3-4-7(15)8(16)9(17)10(18-4)11-5(13)1-2-6(11)14/h1-2,4,7-10,12,15-17H,3H2/t4-,7-,8+,9-,10-/m1/s1
InChIKeyBEOBZKANQMXAFA-PMZAMSJHSA-N
MW259.21 g/mol
LogP-3.29
Rot. Bonds2

About 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione

1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione (PubChem CID 15545220) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione
PubChem CID15545220
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H13NO7/c12-3-4-7(15)8(16)9(17)10(18-4)11-5(13)1-2-6(11)14/h1-2,4,7-10,12,15-17H,3H2/t4-,7-,8+,9-,10-/m1/s1
InChIKeyBEOBZKANQMXAFA-PMZAMSJHSA-N
XLogP-3.29
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione (CID 15545220) is 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione is O=C1C=CC(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione?
The InChIKey is BEOBZKANQMXAFA-PMZAMSJHSA-N. The full InChI is InChI=1S/C10H13NO7/c12-3-4-7(15)8(16)9(17)10(18-4)11-5(13)1-2-6(11)14/h1-2,4,7-10,12,15-17H,3H2/t4-,7-,8+,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione?
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione has a molecular weight of 259.21 g/mol, XLogP of -3.29, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 15545220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).