[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate

C26H38O7 — CID 54349904

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C26H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-20-21(27)25-23(29)24(30)26(31)33-25/h6-7,9-10,12-13,15-16,21,24-25,27,30H,2-5,8,11,14,17-20H2,1H3/t21-,24?,25+/m0/s1
InChIKeyUEZLXAONJGUCGO-DYJPPOHHSA-N
MW462.58 g/mol
LogP3.89
Rot. Bonds17

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate (PubChem CID 54349904) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate
PubChem CID54349904
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C26H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-20-21(27)25-23(29)24(30)26(31)33-25/h6-7,9-10,12-13,15-16,21,24-25,27,30H,2-5,8,11,14,17-20H2,1H3/t21-,24?,25+/m0/s1
InChIKeyUEZLXAONJGUCGO-DYJPPOHHSA-N
XLogP3.89
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate (CID 54349904) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate?
The InChIKey is UEZLXAONJGUCGO-DYJPPOHHSA-N. The full InChI is InChI=1S/C26H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)32-20-21(27)25-23(29)24(30)26(31)33-25/h6-7,9-10,12-13,15-16,21,24-25,27,30H,2-5,8,11,14,17-20H2,1H3/t21-,24?,25+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate has a molecular weight of 462.58 g/mol, XLogP of 3.89, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 54349904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).