(2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C11H23NO4 — CID 52939608

IUPAC(2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23NO4/c13-6-4-2-1-3-5-8-10(15)11(16)9(7-14)12-8/h8-16H,1-7H2/t8-,9-,10-,11-/m0/s1
InChIKeyWFPGLILIBMMBFP-NAKRPEOUSA-N
MW233.31 g/mol
LogP-1.02
Rot. Bonds7

About (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52939608) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52939608
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Name(2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23NO4/c13-6-4-2-1-3-5-8-10(15)11(16)9(7-14)12-8/h8-16H,1-7H2/t8-,9-,10-,11-/m0/s1
InChIKeyWFPGLILIBMMBFP-NAKRPEOUSA-N
XLogP-1.02
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52939608) is (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is OCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is WFPGLILIBMMBFP-NAKRPEOUSA-N. The full InChI is InChI=1S/C11H23NO4/c13-6-4-2-1-3-5-8-10(15)11(16)9(7-14)12-8/h8-16H,1-7H2/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 233.31 g/mol, XLogP of -1.02, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(6-hydroxyhexyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52939608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).