[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate

C43H80O6 — CID 157008607

IUPAC[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H80O6/c1-4-5-6-7-22-27-32-40-41(49-40)33-28-23-20-25-30-35-43(46)48-37-39(44)36-47-42(45)34-29-24-19-17-15-13-11-9-8-10-12-14-16-18-21-26-31-38(2)3/h22,27,38-41,44H,4-21,23-26,28-37H2,1-3H3/b27-22-/t39-,40?,41?/m1/s1
InChIKeyUMKSTOWZLWVISF-BZUWOEGESA-N
MW693.11 g/mol
LogP12.14
Rot. Bonds37

About [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate

[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate (PubChem CID 157008607) has the molecular formula C43H80O6 and a molecular weight of 693.11 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
PubChem CID157008607
Molecular FormulaC43H80O6
Molecular Weight693.11 g/mol
Exact Mass692.60
IUPAC Name[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C43H80O6/c1-4-5-6-7-22-27-32-40-41(49-40)33-28-23-20-25-30-35-43(46)48-37-39(44)36-47-42(45)34-29-24-19-17-15-13-11-9-8-10-12-14-16-18-21-26-31-38(2)3/h22,27,38-41,44H,4-21,23-26,28-37H2,1-3H3/b27-22-/t39-,40?,41?/m1/s1
InChIKeyUMKSTOWZLWVISF-BZUWOEGESA-N
XLogP12.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
CID 157007365
[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
CID 157007781
[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 20-methylhenicosanoate
CID 157008500
[(2S)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 17-methyloctadecanoate
CID 157007877
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002835
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002834
[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006834
[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate
CID 157006120
[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
CID 157005077
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162873724
[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate
CID 157003709

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate (CID 157008607) is [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate?
The InChIKey is UMKSTOWZLWVISF-BZUWOEGESA-N. The full InChI is InChI=1S/C43H80O6/c1-4-5-6-7-22-27-32-40-41(49-40)33-28-23-20-25-30-35-43(46)48-37-39(44)36-47-42(45)34-29-24-19-17-15-13-11-9-8-10-12-14-16-18-21-26-31-38(2)3/h22,27,38-41,44H,4-21,23-26,28-37H2,1-3H3/b27-22-/t39-,40?,41?/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate?
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate has a molecular weight of 693.11 g/mol, XLogP of 12.14, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).