[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C24H42O7 — CID 6443747

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](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)31-19-21(27)24(30)23(29)20(26)18-25/h3-4,6-7,9-10,20-21,23-27,29-30H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-,21+,23-,24-/m1/s1
InChIKeySIYNRPHDAIDUJN-ILIDFFKPSA-N
MW442.59 g/mol
LogP2.56
Rot. Bonds19

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 6443747) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID6443747
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](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)31-19-21(27)24(30)23(29)20(26)18-25/h3-4,6-7,9-10,20-21,23-27,29-30H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-,21+,23-,24-/m1/s1
InChIKeySIYNRPHDAIDUJN-ILIDFFKPSA-N
XLogP2.56
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-1-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134775027
[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138304346
[3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 14275413
(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
CID 53422221
[3-hydroxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropyl] (29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoate
CID 164500703
[1-hydroxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 164503645
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 53478319
[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropan-2-yl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoate
CID 164509334
[3-hydroxy-2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxypropyl] (32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoate
CID 164501241
[2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 89099322
[(2S)-3-hydroxy-2-icosa-8,11,14,17-tetraenoyloxypropyl] docosa-7,10,13,16,19-pentaenoate
CID 162944366
[3-hydroxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
CID 164502185

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 6443747) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is SIYNRPHDAIDUJN-ILIDFFKPSA-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)31-19-21(27)24(30)23(29)20(26)18-25/h3-4,6-7,9-10,20-21,23-27,29-30H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-,21+,23-,24-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 442.59 g/mol, XLogP of 2.56, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 6443747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).