[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate

C24H36O7 — CID 54489214

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h6-7,9-10,12-13,19,22-23,25,28H,2-5,8,11,14-18H2,1H3/t19-,22?,23+/m0/s1
InChIKeyXUNOOLRFHNVOSO-IQWVOLIVSA-N
MW436.55 g/mol
LogP3.34
Rot. Bonds16

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate (PubChem CID 54489214) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate
PubChem CID54489214
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h6-7,9-10,12-13,19,22-23,25,28H,2-5,8,11,14-18H2,1H3/t19-,22?,23+/m0/s1
InChIKeyXUNOOLRFHNVOSO-IQWVOLIVSA-N
XLogP3.34
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.34
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'}

Analyze [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate (CID 54489214) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=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] octadeca-6,9,12-trienoate?
The InChIKey is XUNOOLRFHNVOSO-IQWVOLIVSA-N. The full InChI is InChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h6-7,9-10,12-13,19,22-23,25,28H,2-5,8,11,14-18H2,1H3/t19-,22?,23+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octadeca-6,9,12-trienoate has a molecular weight of 436.55 g/mol, XLogP of 3.34, 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] octadeca-6,9,12-trienoate is sourced from PubChem (CID 54489214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).