[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol

C27H54O8 — CID 174945724

About [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol (PubChem CID 174945724) has the molecular formula C27H54O8 and a molecular weight of 506.72 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol.

Molecular Properties

• Compound Name: [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
• PubChem CID: 174945724
• Molecular Formula: C27H54O8
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.38
• IUPAC Name: [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
• SMILES: CC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H46O6.C3H8O2/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;1-3(5)2-4/h20-21,23-26,28H,2-19H2,1H3;3-5H,2H2,1H3/t20-,21+,23+,24+;/m0./s1
• InChIKey: PRVKNESWFIYIAI-YWQMVABISA-N
• XLogP: 3.63
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;propane-1,2-diol?

The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol (CID 174945724) is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol.

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

The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol is CC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.

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

The InChIKey is PRVKNESWFIYIAI-YWQMVABISA-N. The full InChI is InChI=1S/C24H46O6.C3H8O2/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;1-3(5)2-4/h20-21,23-26,28H,2-19H2,1H3;3-5H,2H2,1H3/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;propane-1,2-diol?

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol has a molecular weight of 506.72 g/mol, XLogP of 3.63, 20 rotatable bonds, 5 hydrogen bond donors, and 8 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;propane-1,2-diol is sourced from PubChem (CID 174945724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).