[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate

C42H78O8 — CID 54327925

IUPAC[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C42H78O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)49-36-38(42(48)41(47)37(44)35-43)50-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-44,47-48H,3-16,21-36H2,1-2H3/t37-,38+,41-,42-/m1/s1
InChIKeySWGPJXIKPJTYBX-FOGKZQIUSA-N
MW711.08 g/mol
LogP9.59
Rot. Bonds37

About [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate (PubChem CID 54327925) has the molecular formula C42H78O8 and a molecular weight of 711.08 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
PubChem CID54327925
Molecular FormulaC42H78O8
Molecular Weight711.08 g/mol
Exact Mass710.57
IUPAC Name[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C42H78O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)49-36-38(42(48)41(47)37(44)35-43)50-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-44,47-48H,3-16,21-36H2,1-2H3/t37-,38+,41-,42-/m1/s1
InChIKeySWGPJXIKPJTYBX-FOGKZQIUSA-N
XLogP9.59
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.08
LogP ≤ 59.59
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 [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
CID 173307038
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate
CID 57347161
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
CID 87321160
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(16-methylheptadecanoyloxy)hexyl] 16-methylheptadecanoate
CID 87655343

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate (CID 54327925) is [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate?
The InChIKey is SWGPJXIKPJTYBX-FOGKZQIUSA-N. The full InChI is InChI=1S/C42H78O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)49-36-38(42(48)41(47)37(44)35-43)50-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-44,47-48H,3-16,21-36H2,1-2H3/t37-,38+,41-,42-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate?
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate has a molecular weight of 711.08 g/mol, XLogP of 9.59, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate is sourced from PubChem (CID 54327925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).