(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol

C24H49NO4 — CID 10364555

IUPAC(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
SMILESCCCCCCCCCCCCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-26)23(28)24(29)22(25)20-27/h21-24,26-29H,2-20H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKeyCKIHEWYXYSBRAE-UEQSERJNSA-N
MW415.66 g/mol
LogP4.01
Rot. Bonds19

About (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol

(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol (PubChem CID 10364555) has the molecular formula C24H49NO4 and a molecular weight of 415.66 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
PubChem CID10364555
Molecular FormulaC24H49NO4
Molecular Weight415.66 g/mol
Exact Mass415.37
IUPAC Name(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
SMILESCCCCCCCCCCCCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-26)23(28)24(29)22(25)20-27/h21-24,26-29H,2-20H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKeyCKIHEWYXYSBRAE-UEQSERJNSA-N
XLogP4.01
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 10586706
1-butyl-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 75069816
[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate
CID 57360024
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4R)-2-(hydroxymethyl)-1-octylpiperidine-3,4-diol
CID 15946960
1-heptyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 123705169
(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide
CID 134155281

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol (CID 10364555) is (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol is CCCCCCCCCCCCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol?
The InChIKey is CKIHEWYXYSBRAE-UEQSERJNSA-N. The full InChI is InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-26)23(28)24(29)22(25)20-27/h21-24,26-29H,2-20H2,1H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol?
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol has a molecular weight of 415.66 g/mol, XLogP of 4.01, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol is sourced from PubChem (CID 10364555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).