[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate

C27H52O8 — CID 99937659

IUPAC[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@@H](O)CO
InChIInChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-/t24-,25-,26+/m0/s1
InChIKeySJLAFUFWXUJDDR-SFYHQNNSSA-N
MW504.71 g/mol
LogP3.68
Rot. Bonds26

About [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate

[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 99937659) has the molecular formula C27H52O8 and a molecular weight of 504.71 g/mol. Its IUPAC name is [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
PubChem CID99937659
Molecular FormulaC27H52O8
Molecular Weight504.71 g/mol
Exact Mass504.37
IUPAC Name[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@@H](O)CO
InChIInChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-/t24-,25-,26+/m0/s1
InChIKeySJLAFUFWXUJDDR-SFYHQNNSSA-N
XLogP3.68
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 53.68
H-Bond Donors ≤ 54
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 [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 86278175
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate (CID 99937659) is [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)COC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
The InChIKey is SJLAFUFWXUJDDR-SFYHQNNSSA-N. The full InChI is InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-/t24-,25-,26+/m0/s1.
What are the key properties of [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate?
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 504.71 g/mol, XLogP of 3.68, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 99937659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).