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

C11H23NO3 — CID 52939606

IUPAC(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23NO3/c1-2-3-4-5-6-8-10(14)11(15)9(7-13)12-8/h8-15H,2-7H2,1H3/t8-,9-,10-,11-/m0/s1
InChIKeyQMSPEQOEFDFBDC-NAKRPEOUSA-N
MW217.31 g/mol
LogP0.01
Rot. Bonds6

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

(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52939606) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52939606
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23NO3/c1-2-3-4-5-6-8-10(14)11(15)9(7-13)12-8/h8-15H,2-7H2,1H3/t8-,9-,10-,11-/m0/s1
InChIKeyQMSPEQOEFDFBDC-NAKRPEOUSA-N
XLogP0.01
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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CID 10261406
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CID 1335
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CID 10374978
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CID 13005892
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CID 12085983
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CID 21129912
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52939606) is (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol is CCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is QMSPEQOEFDFBDC-NAKRPEOUSA-N. The full InChI is InChI=1S/C11H23NO3/c1-2-3-4-5-6-8-10(14)11(15)9(7-13)12-8/h8-15H,2-7H2,1H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 217.31 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52939606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).