[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate

C27H54O6 — CID 122404058

IUPAC[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C27H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)33-23-25(30)27(32)24(29)22-28/h24-25,27-30,32H,2-23H2,1H3/t24-,25-,27-/m0/s1
InChIKeyHIEDKUQXDYBYJO-KLJDGLGGSA-N
MW474.72 g/mol
LogP5.43
Rot. Bonds25

About [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate

[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate (PubChem CID 122404058) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate.

Molecular Properties

Compound Name[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
PubChem CID122404058
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Name[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C27H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)33-23-25(30)27(32)24(29)22-28/h24-25,27-30,32H,2-23H2,1H3/t24-,25-,27-/m0/s1
InChIKeyHIEDKUQXDYBYJO-KLJDGLGGSA-N
XLogP5.43
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 55.43
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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Related Compounds

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate?
The IUPAC name of [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate (CID 122404058) is [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate.
What is the SMILES notation for [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate?
The canonical SMILES for [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate?
The InChIKey is HIEDKUQXDYBYJO-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)33-23-25(30)27(32)24(29)22-28/h24-25,27-30,32H,2-23H2,1H3/t24-,25-,27-/m0/s1.
What are the key properties of [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate?
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate has a molecular weight of 474.72 g/mol, XLogP of 5.43, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate is sourced from PubChem (CID 122404058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).