2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate

C23H46O6 — CID 155521011

IUPAC2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate
SMILESCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)CO
InChIInChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-14-20(25)15-12-13-16-21(26)17-23(28)29-19-22(27)18-24/h20-22,24-27H,2-19H2,1H3/t20-,21-,22?/m1/s1
InChIKeyNVLAJKWLQGAHLT-JAZPPYFYSA-N
MW418.62 g/mol
LogP3.87
Rot. Bonds21

About 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate

2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate (PubChem CID 155521011) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate
PubChem CID155521011
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Name2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate
SMILESCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)CO
InChIInChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-14-20(25)15-12-13-16-21(26)17-23(28)29-19-22(27)18-24/h20-22,24-27H,2-19H2,1H3/t20-,21-,22?/m1/s1
InChIKeyNVLAJKWLQGAHLT-JAZPPYFYSA-N
XLogP3.87
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate?
The IUPAC name of 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate (CID 155521011) is 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate?
The canonical SMILES for 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate is CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate?
The InChIKey is NVLAJKWLQGAHLT-JAZPPYFYSA-N. The full InChI is InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-14-20(25)15-12-13-16-21(26)17-23(28)29-19-22(27)18-24/h20-22,24-27H,2-19H2,1H3/t20-,21-,22?/m1/s1.
What are the key properties of 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate?
2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate has a molecular weight of 418.62 g/mol, XLogP of 3.87, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate is sourced from PubChem (CID 155521011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).