[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate

C24H42O7 — CID 54046755

IUPAC[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-21(19-26)24(30)23(29)20(27)18-25/h6-7,9-10,19-21,23-25,27,29-30H,2-5,8,11-18H2,1H3/t20-,21+,23-,24-/m1/s1
InChIKeyLQCRDLMMQHLEDG-CBJLPSGESA-N
MW442.59 g/mol
LogP2.99
Rot. Bonds20

About [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate (PubChem CID 54046755) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
PubChem CID54046755
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-21(19-26)24(30)23(29)20(27)18-25/h6-7,9-10,19-21,23-25,27,29-30H,2-5,8,11-18H2,1H3/t20-,21+,23-,24-/m1/s1
InChIKeyLQCRDLMMQHLEDG-CBJLPSGESA-N
XLogP2.99
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
CID 173307038
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 6443747

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate (CID 54046755) is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate?
The InChIKey is LQCRDLMMQHLEDG-CBJLPSGESA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-21(19-26)24(30)23(29)20(27)18-25/h6-7,9-10,19-21,23-25,27,29-30H,2-5,8,11-18H2,1H3/t20-,21+,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate?
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate has a molecular weight of 442.59 g/mol, XLogP of 2.99, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 54046755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).