[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate

C23H44O6 — CID 90764900

IUPAC[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/t20-,21+,23+/m1/s1
InChIKeyYGXOBAHDQXCCOR-GIWBLDEGSA-N
MW416.60 g/mol
LogP3.64
Rot. Bonds20

About [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate (PubChem CID 90764900) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
PubChem CID90764900
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/t20-,21+,23+/m1/s1
InChIKeyYGXOBAHDQXCCOR-GIWBLDEGSA-N
XLogP3.64
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 6443747
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
CID 173415992
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate?
The IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate (CID 90764900) is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate?
The canonical SMILES for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate?
The InChIKey is YGXOBAHDQXCCOR-GIWBLDEGSA-N. The full InChI is InChI=1S/C23H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/t20-,21+,23+/m1/s1.
What are the key properties of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate?
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate has a molecular weight of 416.60 g/mol, XLogP of 3.64, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate is sourced from PubChem (CID 90764900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).