[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate

C37H64O6 — CID 157006834

IUPAC[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
SMILESCCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C37H64O6/c1-4-5-6-7-8-9-13-16-21-26-34-35(43-34)27-22-18-19-24-29-37(40)42-31-33(38)30-41-36(39)28-23-17-14-11-10-12-15-20-25-32(2)3/h8-9,16,18,21-22,32-35,38H,4-7,10-15,17,19-20,23-31H2,1-3H3/b9-8-,21-16-,22-18-/t33-,34?,35?/m1/s1
InChIKeyTWQOKRQLWOKVMT-HVEJVQEFSA-N
MW604.91 g/mol
LogP9.35
Rot. Bonds29

About [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate

[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate (PubChem CID 157006834) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
PubChem CID157006834
Molecular FormulaC37H64O6
Molecular Weight604.91 g/mol
Exact Mass604.47
IUPAC Name[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
SMILESCCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C37H64O6/c1-4-5-6-7-8-9-13-16-21-26-34-35(43-34)27-22-18-19-24-29-37(40)42-31-33(38)30-41-36(39)28-23-17-14-11-10-12-15-20-25-32(2)3/h8-9,16,18,21-22,32-35,38H,4-7,10-15,17,19-20,23-31H2,1-3H3/b9-8-,21-16-,22-18-/t33-,34?,35?/m1/s1
InChIKeyTWQOKRQLWOKVMT-HVEJVQEFSA-N
XLogP9.35
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 59.35
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-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate with MolForge

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Related Compounds

[(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)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 157002510
[(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
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 20-methylhenicosanoate
CID 157008607
[(2S)-2-hydroxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] heptadecanoate
CID 157003709
[(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 157002507
[(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate
CID 157005384
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006832
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate (CID 157006834) is [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate?
The InChIKey is TWQOKRQLWOKVMT-HVEJVQEFSA-N. The full InChI is InChI=1S/C37H64O6/c1-4-5-6-7-8-9-13-16-21-26-34-35(43-34)27-22-18-19-24-29-37(40)42-31-33(38)30-41-36(39)28-23-17-14-11-10-12-15-20-25-32(2)3/h8-9,16,18,21-22,32-35,38H,4-7,10-15,17,19-20,23-31H2,1-3H3/b9-8-,21-16-,22-18-/t33-,34?,35?/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate?
[(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate has a molecular weight of 604.91 g/mol, XLogP of 9.35, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 157006834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).