[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C33H56O7 — CID 157002657

IUPAC[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILESCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
InChIInChI=1S/C33H56O7/c1-3-5-7-8-10-15-19-25-33(38)40-31(27-34)28-39-32(37)26-20-24-30(36)23-18-14-12-9-11-13-17-22-29(35)21-16-6-4-2/h11-14,17-18,22-23,29-31,34-36H,3-10,15-16,19-21,24-28H2,1-2H3/b13-11-,14-12-,22-17+,23-18+/t29-,30-,31-/m0/s1
InChIKeyOEJZRSOZRQZZJL-PMQCYETJSA-N
MW564.80 g/mol
LogP6.66
Rot. Bonds26

About [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157002657) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

Compound Name[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
PubChem CID157002657
Molecular FormulaC33H56O7
Molecular Weight564.80 g/mol
Exact Mass564.40
IUPAC Name[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILESCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
InChIInChI=1S/C33H56O7/c1-3-5-7-8-10-15-19-25-33(38)40-31(27-34)28-39-32(37)26-20-24-30(36)23-18-14-12-9-11-13-17-22-29(35)21-16-6-4-2/h11-14,17-18,22-23,29-31,34-36H,3-10,15-16,19-21,24-28H2,1-2H3/b13-11-,14-12-,22-17+,23-18+/t29-,30-,31-/m0/s1
InChIKeyOEJZRSOZRQZZJL-PMQCYETJSA-N
XLogP6.66
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157006769
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007185
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007184
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005346
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157005302
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157004262
[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157004327
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007237
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007858
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007859
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157007052

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The IUPAC name of [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157002657) is [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.
What is the SMILES notation for [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The canonical SMILES for [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.
What is the InChIKey of [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The InChIKey is OEJZRSOZRQZZJL-PMQCYETJSA-N. The full InChI is InChI=1S/C33H56O7/c1-3-5-7-8-10-15-19-25-33(38)40-31(27-34)28-39-32(37)26-20-24-30(36)23-18-14-12-9-11-13-17-22-29(35)21-16-6-4-2/h11-14,17-18,22-23,29-31,34-36H,3-10,15-16,19-21,24-28H2,1-2H3/b13-11-,14-12-,22-17+,23-18+/t29-,30-,31-/m0/s1.
What are the key properties of [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 564.80 g/mol, XLogP of 6.66, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157002657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).