[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride

C45H84ClNO6 — CID 67840830

About [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride (PubChem CID 67840830) has the molecular formula C45H84ClNO6 and a molecular weight of 770.62 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride.

Molecular Properties

• Compound Name: [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
• PubChem CID: 67840830
• Molecular Formula: C45H84ClNO6
• Molecular Weight: 770.62 g/mol
• Exact Mass: 769.60
• IUPAC Name: [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C24H46O6.C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h20-21,23-26,28H,2-19H2,1H3;15,17-18,20-21H,2-14,16,19H2,1H3;1H/q;+1;/p-1/t20-,21+,23+,24+;;/m0../s1
• InChIKey: RPPRQKGHWHPDSY-DKDUFFEPSA-M
• XLogP: 7.73
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.62
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride?

The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride (CID 67840830) is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride.

What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride?

The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-].

What is the InChIKey of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride?

The InChIKey is RPPRQKGHWHPDSY-DKDUFFEPSA-M. The full InChI is InChI=1S/C24H46O6.C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h20-21,23-26,28H,2-19H2,1H3;15,17-18,20-21H,2-14,16,19H2,1H3;1H/q;+1;/p-1/t20-,21+,23+,24+;;/m0../s1.

What are the key properties of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride?

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride has a molecular weight of 770.62 g/mol, XLogP of 7.73, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride is sourced from PubChem (CID 67840830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).