[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate

C26H46O8 — CID 139583622

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate
SMILESCCCCCCC(O)/C=C/CCCCCC/C=C/CCC(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H46O8/c1-2-3-4-13-16-20(28)17-14-11-9-7-5-6-8-10-12-15-18-22(29)34-26-25(32)24(31)23(30)21(19-27)33-26/h10,12,14,17,20-21,23-28,30-32H,2-9,11,13,15-16,18-19H2,1H3/b12-10+,17-14+
InChIKeyIQKISTNYFDXAGD-XSJNGTIOSA-N
MW486.65 g/mol
LogP2.89
Rot. Bonds18

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate (PubChem CID 139583622) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate
PubChem CID139583622
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate
SMILESCCCCCCC(O)/C=C/CCCCCC/C=C/CCC(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H46O8/c1-2-3-4-13-16-20(28)17-14-11-9-7-5-6-8-10-12-15-18-22(29)34-26-25(32)24(31)23(30)21(19-27)33-26/h10,12,14,17,20-21,23-28,30-32H,2-9,11,13,15-16,18-19H2,1H3/b12-10+,17-14+
InChIKeyIQKISTNYFDXAGD-XSJNGTIOSA-N
XLogP2.89
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate with MolForge

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Related Compounds

(2S)-1,2-Di-O-((9Z,12Z,15Z)-Octadeca-9,12,15-Trienoyl)-3-O-Beta-D-Galactopyranosyl Glycerol
CID 21582567
(2S)-1-Linoleoyl-2-Palmitoyl-3-O-Beta-D-Galactopyranosylglycerol
CID 44593355
1-18:3-2-16:0-Monogalactosyldiacylglycerol
CID 6475758
1-18:2-2-18:2-Monogalactosyldiacylglycerol
CID 90657255
ascaroside C9
CID 16066476
Sucrose Oleate
CID 6438037
1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
CID 90659307
(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
CID 86290020
(2S)-1,2-Di-O-Linolenoyl-3-O-Alpha-Galactopyranosyl-(1->6)-O-Beta-Galactopyranosyl Glycerol
CID 57400365
Raffinose Oleate
CID 86741041
1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol
CID 44593354
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
CID 5282287

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate (CID 139583622) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate is CCCCCCC(O)/C=C/CCCCCC/C=C/CCC(=O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate?
The InChIKey is IQKISTNYFDXAGD-XSJNGTIOSA-N. The full InChI is InChI=1S/C26H46O8/c1-2-3-4-13-16-20(28)17-14-11-9-7-5-6-8-10-12-15-18-22(29)34-26-25(32)24(31)23(30)21(19-27)33-26/h10,12,14,17,20-21,23-28,30-32H,2-9,11,13,15-16,18-19H2,1H3/b12-10+,17-14+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate has a molecular weight of 486.65 g/mol, XLogP of 2.89, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4E,12E)-14-hydroxyicosa-4,12-dienoate is sourced from PubChem (CID 139583622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).