[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

C31H52O6 — CID 157005162

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
InChIInChI=1S/C31H52O6/c1-3-5-7-14-19-23-30(33)35-26-27(25-32)36-31(34)24-20-16-13-11-9-8-10-12-15-18-22-29-28(37-29)21-17-6-4-2/h8,10-11,13,15,18,27-29,32H,3-7,9,12,14,16-17,19-26H2,1-2H3/b10-8-,13-11-,18-15-/t27-,28?,29?/m0/s1
InChIKeyICWWSKKWOKWLHQ-QKMMUEEOSA-N
MW520.75 g/mol
LogP7.15
Rot. Bonds24

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (PubChem CID 157005162) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
PubChem CID157005162
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
InChIInChI=1S/C31H52O6/c1-3-5-7-14-19-23-30(33)35-26-27(25-32)36-31(34)24-20-16-13-11-9-8-10-12-15-18-22-29-28(37-29)21-17-6-4-2/h8,10-11,13,15,18,27-29,32H,3-7,9,12,14,16-17,19-26H2,1-2H3/b10-8-,13-11-,18-15-/t27-,28?,29?/m0/s1
InChIKeyICWWSKKWOKWLHQ-QKMMUEEOSA-N
XLogP7.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 57.15
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'}

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Related Compounds

[(2S)-2-decanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002505
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002713
[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate
CID 157004343
[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate
CID 157004542
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
CID 157003044
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate
CID 157005170
[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] octadecanoate
CID 157003918
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006832
[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate
CID 157007153
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 15-methylhexadecanoate
CID 157007567
[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 13-methyltetradecanoate
CID 157007156
[(2S)-3-hydroxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 18-methylnonadecanoate
CID 157008189

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (CID 157005162) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
The InChIKey is ICWWSKKWOKWLHQ-QKMMUEEOSA-N. The full InChI is InChI=1S/C31H52O6/c1-3-5-7-14-19-23-30(33)35-26-27(25-32)36-31(34)24-20-16-13-11-9-8-10-12-15-18-22-29-28(37-29)21-17-6-4-2/h8,10-11,13,15,18,27-29,32H,3-7,9,12,14,16-17,19-26H2,1-2H3/b10-8-,13-11-,18-15-/t27-,28?,29?/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate has a molecular weight of 520.75 g/mol, XLogP of 7.15, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is sourced from PubChem (CID 157005162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).