[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate

C24H45ClO5 — CID 121449200

About [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate

[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate (PubChem CID 121449200) has the molecular formula C24H45ClO5 and a molecular weight of 449.07 g/mol. Its IUPAC name is [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate
• PubChem CID: 121449200
• Molecular Formula: C24H45ClO5
• Molecular Weight: 449.07 g/mol
• Exact Mass: 448.30
• IUPAC Name: [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](Cl)[C@H]1OC[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H45ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-18-20(25)24-23(28)21(26)19-30-24/h20-21,23-24,26,28H,2-19H2,1H3/t20-,21+,23-,24-/m1/s1
• InChIKey: DSCCMPTWIGVYHF-CBJLPSGESA-N
• XLogP: 5.52
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.07
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate?

The IUPAC name of [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate (CID 121449200) is [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate.

What is the SMILES notation for [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate?

The canonical SMILES for [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](Cl)[C@H]1OC[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate?

The InChIKey is DSCCMPTWIGVYHF-CBJLPSGESA-N. The full InChI is InChI=1S/C24H45ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-18-20(25)24-23(28)21(26)19-30-24/h20-21,23-24,26,28H,2-19H2,1H3/t20-,21+,23-,24-/m1/s1.

What are the key properties of [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate?

[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate has a molecular weight of 449.07 g/mol, XLogP of 5.52, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate is sourced from PubChem (CID 121449200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).