[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate

C22H42O7 — CID 101152395

IUPAC[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-17-19(25)22(28)21(27)18(24)16-23/h16,18-19,21-22,24-25,27-28H,2-15,17H2,1H3/t18-,19-,21-,22-/m0/s1
InChIKeyUAYGBJUCYDBDDZ-LGGPRVQUSA-N
MW418.57 g/mol
LogP2.65
Rot. Bonds20

About [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate

[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate (PubChem CID 101152395) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
PubChem CID101152395
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-17-19(25)22(28)21(27)18(24)16-23/h16,18-19,21-22,24-25,27-28H,2-15,17H2,1H3/t18-,19-,21-,22-/m0/s1
InChIKeyUAYGBJUCYDBDDZ-LGGPRVQUSA-N
XLogP2.65
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
CID 173415992
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate
CID 102010566
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
CID 87698654
[(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
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate?
The IUPAC name of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate (CID 101152395) is [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.
What is the InChIKey of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate?
The InChIKey is UAYGBJUCYDBDDZ-LGGPRVQUSA-N. The full InChI is InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-17-19(25)22(28)21(27)18(24)16-23/h16,18-19,21-22,24-25,27-28H,2-15,17H2,1H3/t18-,19-,21-,22-/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate?
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate has a molecular weight of 418.57 g/mol, XLogP of 2.65, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate is sourced from PubChem (CID 101152395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).