(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol

C13H27NO3 — CID 51003570

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol
SMILESCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-10-12(16)13(17)11(9-15)14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1
InChIKeySDYXGHBDCJJNMV-CYDGBPFRSA-N
MW245.36 g/mol
LogP0.79
Rot. Bonds8

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

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol (PubChem CID 51003570) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol
PubChem CID51003570
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol
SMILESCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-10-12(16)13(17)11(9-15)14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1
InChIKeySDYXGHBDCJJNMV-CYDGBPFRSA-N
XLogP0.79
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol (CID 51003570) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol is CCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol?
The InChIKey is SDYXGHBDCJJNMV-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-10-12(16)13(17)11(9-15)14-10/h10-17H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol has a molecular weight of 245.36 g/mol, XLogP of 0.79, 8 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-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol is sourced from PubChem (CID 51003570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).