2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate

C18H18O9 — CID 98048405

IUPAC2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
SMILESO=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)c(C(=O)OC[C@@H]2CO2)c1
InChIInChI=1S/C18H18O9/c19-16(25-7-11-4-22-11)10-1-2-14(17(20)26-8-12-5-23-12)15(3-10)18(21)27-9-13-6-24-13/h1-3,11-13H,4-9H2/t11-,12+,13-/m0/s1
InChIKeyYNOWBNNLZSSIHM-XQQFMLRXSA-N
MW378.33 g/mol
LogP0.35
Rot. Bonds9

About 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate

2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate (PubChem CID 98048405) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
PubChem CID98048405
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
SMILESO=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)c(C(=O)OC[C@@H]2CO2)c1
InChIInChI=1S/C18H18O9/c19-16(25-7-11-4-22-11)10-1-2-14(17(20)26-8-12-5-23-12)15(3-10)18(21)27-9-13-6-24-13/h1-3,11-13H,4-9H2/t11-,12+,13-/m0/s1
InChIKeyYNOWBNNLZSSIHM-XQQFMLRXSA-N
XLogP0.35
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
CID 134476833
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411

Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate (CID 98048405) is 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate is O=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)c(C(=O)OC[C@@H]2CO2)c1.
What is the InChIKey of 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate?
The InChIKey is YNOWBNNLZSSIHM-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H18O9/c19-16(25-7-11-4-22-11)10-1-2-14(17(20)26-8-12-5-23-12)15(3-10)18(21)27-9-13-6-24-13/h1-3,11-13H,4-9H2/t11-,12+,13-/m0/s1.
What are the key properties of 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate?
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate has a molecular weight of 378.33 g/mol, XLogP of 0.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 98048405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).