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

C25H40O7 — CID 157005108

IUPAC[(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILESCCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(C)=O
InChIInChI=1S/C25H40O7/c1-3-4-10-14-22(27)15-11-8-6-5-7-9-12-16-23(28)17-13-18-25(30)32-20-24(29)19-31-21(2)26/h6-9,11-12,15-16,22-24,27-29H,3-5,10,13-14,17-20H2,1-2H3/b8-6-,9-7-,15-11+,16-12+/t22-,23-,24+/m0/s1
InChIKeyASBFZEOAUUCKBN-SZJDTAQASA-N
MW452.59 g/mol
LogP3.54
Rot. Bonds18

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

[(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157005108) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

Compound Name[(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
PubChem CID157005108
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILESCCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(C)=O
InChIInChI=1S/C25H40O7/c1-3-4-10-14-22(27)15-11-8-6-5-7-9-12-16-23(28)17-13-18-25(30)32-20-24(29)19-31-21(2)26/h6-9,11-12,15-16,22-24,27-29H,3-5,10,13-14,17-20H2,1-2H3/b8-6-,9-7-,15-11+,16-12+/t22-,23-,24+/m0/s1
InChIKeyASBFZEOAUUCKBN-SZJDTAQASA-N
XLogP3.54
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.54
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'}

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Related Compounds

[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157004977
[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate
CID 157004900
[(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate
CID 157004693
[(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005317
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157003653
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157003861
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005733
[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate
CID 157006355
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005939
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157002854
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003312
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157002943

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The IUPAC name of [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157005108) is [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.
What is the SMILES notation for [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The canonical SMILES for [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(C)=O.
What is the InChIKey of [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The InChIKey is ASBFZEOAUUCKBN-SZJDTAQASA-N. The full InChI is InChI=1S/C25H40O7/c1-3-4-10-14-22(27)15-11-8-6-5-7-9-12-16-23(28)17-13-18-25(30)32-20-24(29)19-31-21(2)26/h6-9,11-12,15-16,22-24,27-29H,3-5,10,13-14,17-20H2,1-2H3/b8-6-,9-7-,15-11+,16-12+/t22-,23-,24+/m0/s1.
What are the key properties of [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
[(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 452.59 g/mol, XLogP of 3.54, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157005108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).