tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate

C21H24O10 — CID 141228193

IUPACtris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate
SMILESO=C(CC(O)(C(=O)OCC1CO1)C(C(=O)OCC1CO1)c1ccccc1)OCC1CO1
InChIInChI=1S/C21H24O10/c22-17(29-10-14-7-26-14)6-21(25,20(24)31-12-16-9-28-16)18(13-4-2-1-3-5-13)19(23)30-11-15-8-27-15/h1-5,14-16,18,25H,6-12H2
InChIKeyVJWHCHUAJLQYCJ-UHFFFAOYSA-N
MW436.41 g/mol
LogP-0.28
Rot. Bonds12

About tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate

tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate (PubChem CID 141228193) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate
PubChem CID141228193
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Nametris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate
SMILESO=C(CC(O)(C(=O)OCC1CO1)C(C(=O)OCC1CO1)c1ccccc1)OCC1CO1
InChIInChI=1S/C21H24O10/c22-17(29-10-14-7-26-14)6-21(25,20(24)31-12-16-9-28-16)18(13-4-2-1-3-5-13)19(23)30-11-15-8-27-15/h1-5,14-16,18,25H,6-12H2
InChIKeyVJWHCHUAJLQYCJ-UHFFFAOYSA-N
XLogP-0.28
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

alpha-Phenyltetrahydrofuranone-2-gamma-carboxylic acid
CID 99776
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890
diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438897
Phenylcitric acid
CID 129671147
2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 88926470
diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate
CID 141304693
1,4-Dimethyl 2-hydroxy-3-phenylbutanedioate
CID 13202314
tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate
CID 53359266
Dimethyl 2-hydroxy-3-(4-methylphenyl)butanedioate
CID 102044797
diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
CID 102075354
dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
CID 102075377
(2rs)-2-O-(2-phenylpropionyl)-d-glucose
CID 129720460

Frequently Asked Questions

What is the IUPAC name of tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate?
The IUPAC name of tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate (CID 141228193) is tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate is O=C(CC(O)(C(=O)OCC1CO1)C(C(=O)OCC1CO1)c1ccccc1)OCC1CO1.
What is the InChIKey of tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate?
The InChIKey is VJWHCHUAJLQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O10/c22-17(29-10-14-7-26-14)6-21(25,20(24)31-12-16-9-28-16)18(13-4-2-1-3-5-13)19(23)30-11-15-8-27-15/h1-5,14-16,18,25H,6-12H2.
What are the key properties of tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate?
tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate has a molecular weight of 436.41 g/mol, XLogP of -0.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(oxiran-2-ylmethyl) 2-hydroxy-1-phenylpropane-1,2,3-tricarboxylate is sourced from PubChem (CID 141228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).