1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

C6H12NO4+ — CID 89313258

IUPAC1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESCOCC1C(O)C(O)C=[N+]1O
InChIInChI=1S/C6H12NO4/c1-11-3-4-6(9)5(8)2-7(4)10/h2,4-6,8-10H,3H2,1H3/q+1
InChIKeyDNBJYOKPIMOGPP-UHFFFAOYSA-N
MW162.16 g/mol
LogP-1.79
Rot. Bonds2

About 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (PubChem CID 89313258) has the molecular formula C6H12NO4+ and a molecular weight of 162.16 g/mol. Its IUPAC name is 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.

Molecular Properties

Compound Name1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
PubChem CID89313258
Molecular FormulaC6H12NO4+
Molecular Weight162.16 g/mol
Exact Mass162.08
IUPAC Name1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESCOCC1C(O)C(O)C=[N+]1O
InChIInChI=1S/C6H12NO4/c1-11-3-4-6(9)5(8)2-7(4)10/h2,4-6,8-10H,3H2,1H3/q+1
InChIKeyDNBJYOKPIMOGPP-UHFFFAOYSA-N
XLogP-1.79
TPSA72.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Nectrisine
CID 122106
(2R,3R,4R)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
CID 10329322
3,4-Dihydro-3,4-dihydroxy-2H-pyrrole-2-methanol
CID 13923278
(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 87826024
(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313243
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313247
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrole-3,4-diol
CID 89313323
(2S,3R,4R)-1-hydroxy-2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313388
(2S,3S,4S)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
CID 10080435
2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 24872823
2-(1,2-dihydroxyethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 24872825
(2R,3R,4R)-2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 25023539

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The IUPAC name of 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (CID 89313258) is 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.
What is the SMILES notation for 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The canonical SMILES for 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is COCC1C(O)C(O)C=[N+]1O.
What is the InChIKey of 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The InChIKey is DNBJYOKPIMOGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO4/c1-11-3-4-6(9)5(8)2-7(4)10/h2,4-6,8-10H,3H2,1H3/q+1.
What are the key properties of 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol has a molecular weight of 162.16 g/mol, XLogP of -1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is sourced from PubChem (CID 89313258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).