(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

C6H11NO5 — CID 87826024

IUPAC(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILES[O-][N+]1=C[C@H](O)C(O)C1[C@H](O)CO
InChIInChI=1S/C6H11NO5/c8-2-4(10)5-6(11)3(9)1-7(5)12/h1,3-6,8-11H,2H2/t3-,4+,5?,6?/m0/s1
InChIKeyOGXHYXTZRMJAOB-KKHOPBGESA-N
MW177.16 g/mol
LogP-2.98
Rot. Bonds2

About (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (PubChem CID 87826024) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.

Molecular Properties

Compound Name(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
PubChem CID87826024
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILES[O-][N+]1=C[C@H](O)C(O)C1[C@H](O)CO
InChIInChI=1S/C6H11NO5/c8-2-4(10)5-6(11)3(9)1-7(5)12/h1,3-6,8-11H,2H2/t3-,4+,5?,6?/m0/s1
InChIKeyOGXHYXTZRMJAOB-KKHOPBGESA-N
XLogP-2.98
TPSA106.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-2.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The IUPAC name of (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (CID 87826024) is (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.
What is the SMILES notation for (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The canonical SMILES for (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is [O-][N+]1=C[C@H](O)C(O)C1[C@H](O)CO.
What is the InChIKey of (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The InChIKey is OGXHYXTZRMJAOB-KKHOPBGESA-N. The full InChI is InChI=1S/C6H11NO5/c8-2-4(10)5-6(11)3(9)1-7(5)12/h1,3-6,8-11H,2H2/t3-,4+,5?,6?/m0/s1.
What are the key properties of (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol has a molecular weight of 177.16 g/mol, XLogP of -2.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is sourced from PubChem (CID 87826024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).