[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate

C26H36O7 — CID 123559414

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C26H36O7/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/h3-4,6-7,9-10,12-13,15-16,21,24-25,27,30H,2,5,8,11,14,17-20H2,1H3/t21-,24?,25+/m0/s1
InChIKeyWMUCDSQNKLVIRA-DYJPPOHHSA-N
MW460.57 g/mol
LogP3.67
Rot. Bonds16

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 123559414) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate
PubChem CID123559414
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C26H36O7/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/h3-4,6-7,9-10,12-13,15-16,21,24-25,27,30H,2,5,8,11,14,17-20H2,1H3/t21-,24?,25+/m0/s1
InChIKeyWMUCDSQNKLVIRA-DYJPPOHHSA-N
XLogP3.67
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.67
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-5,8,11,14,17-pentaenoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate (CID 123559414) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=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-5,8,11,14,17-pentaenoate?
The InChIKey is WMUCDSQNKLVIRA-DYJPPOHHSA-N. The full InChI is InChI=1S/C26H36O7/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/h3-4,6-7,9-10,12-13,15-16,21,24-25,27,30H,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-5,8,11,14,17-pentaenoate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 460.57 g/mol, XLogP of 3.67, 16 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-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123559414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).