[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate

C25H42O9 — CID 73046297

IUPAC[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate
SMILESCCC=CCC=CCC=CCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3
InChIKeyPSRSTOVXIJTKGG-UHFFFAOYSA-N
MW486.60 g/mol
LogP1.52
Rot. Bonds17

About [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate

[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate (PubChem CID 73046297) has the molecular formula C25H42O9 and a molecular weight of 486.60 g/mol. Its IUPAC name is [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate
PubChem CID73046297
Molecular FormulaC25H42O9
Molecular Weight486.60 g/mol
Exact Mass486.28
IUPAC Name[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate
SMILESCCC=CCC=CCC=CCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3
InChIKeyPSRSTOVXIJTKGG-UHFFFAOYSA-N
XLogP1.52
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-hydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 124899775
[(2S)-2-hydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 51692838
[(2R)-2-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 124899778
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 172897928
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 163067183
[(2S)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 53483073
[2-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130467958
[(2S)-2-hexadeca-7,10,13-trienoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate
CID 91126713
[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 58679761
[2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 6479125
2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl octadeca-9,12,15-trienoate
CID 73157033
[(2S)-1-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134739053

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate?
The IUPAC name of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate (CID 73046297) is [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate.
What is the SMILES notation for [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate?
The canonical SMILES for [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate is CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate?
The InChIKey is PSRSTOVXIJTKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3.
What are the key properties of [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate?
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate has a molecular weight of 486.60 g/mol, XLogP of 1.52, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadeca-7,10,13-trienoate is sourced from PubChem (CID 73046297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).