(2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C10H11NO9 — CID 118024362

IUPAC(2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(ON2C(=O)C=CC2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11NO9/c12-3-1-2-4(13)11(3)20-10-7(16)5(14)6(15)8(19-10)9(17)18/h1-2,5-8,10,14-16H,(H,17,18)/t5-,6-,7+,8-,10?/m0/s1
InChIKeyHPJDKOKVAUSBCF-NMLRKWPISA-N
MW289.20 g/mol
LogP-3.26
Rot. Bonds3

About (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118024362) has the molecular formula C10H11NO9 and a molecular weight of 289.20 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118024362
Molecular FormulaC10H11NO9
Molecular Weight289.20 g/mol
Exact Mass289.04
IUPAC Name(2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(ON2C(=O)C=CC2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11NO9/c12-3-1-2-4(13)11(3)20-10-7(16)5(14)6(15)8(19-10)9(17)18/h1-2,5-8,10,14-16H,(H,17,18)/t5-,6-,7+,8-,10?/m0/s1
InChIKeyHPJDKOKVAUSBCF-NMLRKWPISA-N
XLogP-3.26
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 5-3.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118024362) is (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(ON2C(=O)C=CC2=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HPJDKOKVAUSBCF-NMLRKWPISA-N. The full InChI is InChI=1S/C10H11NO9/c12-3-1-2-4(13)11(3)20-10-7(16)5(14)6(15)8(19-10)9(17)18/h1-2,5-8,10,14-16H,(H,17,18)/t5-,6-,7+,8-,10?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 289.20 g/mol, XLogP of -3.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-(2,5-dioxopyrrol-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).