[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate

C24H36O7 — CID 54679198

IUPAC[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate
SMILESCC/C=C\C/C=C\C=C/CCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h3-4,6-9,19,23,25,27-28H,2,5,10-18H2,1H3/b4-3-,7-6-,9-8-/t19-,23-/m1/s1
InChIKeyUUKVNBHNUQJWNY-XNGQBAPMSA-N
MW436.55 g/mol
LogP4.73
Rot. Bonds16

About [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate

[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate (PubChem CID 54679198) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate.

Molecular Properties

Compound Name[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate
PubChem CID54679198
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate
SMILESCC/C=C\C/C=C\C=C/CCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h3-4,6-9,19,23,25,27-28H,2,5,10-18H2,1H3/b4-3-,7-6-,9-8-/t19-,23-/m1/s1
InChIKeyUUKVNBHNUQJWNY-XNGQBAPMSA-N
XLogP4.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 54721080
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate
CID 123884402
[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
CID 138200178
[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138204405
[2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138150440
[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate
CID 134758206
[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
CID 138162934
2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
CID 138288981
[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
CID 138160174

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate?
The IUPAC name of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate (CID 54679198) is [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate.
What is the SMILES notation for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate?
The canonical SMILES for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate is CC/C=C\C/C=C\C=C/CCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate?
The InChIKey is UUKVNBHNUQJWNY-XNGQBAPMSA-N. The full InChI is InChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h3-4,6-9,19,23,25,27-28H,2,5,10-18H2,1H3/b4-3-,7-6-,9-8-/t19-,23-/m1/s1.
What are the key properties of [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate?
[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate has a molecular weight of 436.55 g/mol, XLogP of 4.73, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate is sourced from PubChem (CID 54679198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).