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

C24H46O7 — CID 88664091

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h18,20-21,23-24,26-27,29-30H,2-17,19H2,1H3/t20-,21+,23+,24-/m0/s1
InChIKeyZVMCHVPGJMYBLM-SCDRESIJSA-N
MW446.63 g/mol
LogP3.43
Rot. Bonds22

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

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate (PubChem CID 88664091) has the molecular formula C24H46O7 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
PubChem CID88664091
Molecular FormulaC24H46O7
Molecular Weight446.63 g/mol
Exact Mass446.32
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h18,20-21,23-24,26-27,29-30H,2-17,19H2,1H3/t20-,21+,23+,24-/m0/s1
InChIKeyZVMCHVPGJMYBLM-SCDRESIJSA-N
XLogP3.43
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.43
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 [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
[(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 [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate (CID 88664091) is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate?
The InChIKey is ZVMCHVPGJMYBLM-SCDRESIJSA-N. The full InChI is InChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h18,20-21,23-24,26-27,29-30H,2-17,19H2,1H3/t20-,21+,23+,24-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate?
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate has a molecular weight of 446.63 g/mol, XLogP of 3.43, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate is sourced from PubChem (CID 88664091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).