2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid

C19H18O11 — CID 18705392

IUPAC2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)cc1C(=O)OCC1CO1
InChIInChI=1S/C19H18O11/c20-16(21)12-1-14(18(23)29-7-10-4-26-10)15(19(24)30-8-11-5-27-11)2-13(12)17(22)28-6-9-3-25-9/h1-2,9-11H,3-8H2,(H,20,21)
InChIKeyDEJSZHIRXWUGQS-UHFFFAOYSA-N
MW422.34 g/mol
LogP0.05
Rot. Bonds10

About 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid

2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid (PubChem CID 18705392) has the molecular formula C19H18O11 and a molecular weight of 422.34 g/mol. Its IUPAC name is 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
PubChem CID18705392
Molecular FormulaC19H18O11
Molecular Weight422.34 g/mol
Exact Mass422.08
IUPAC Name2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)cc1C(=O)OCC1CO1
InChIInChI=1S/C19H18O11/c20-16(21)12-1-14(18(23)29-7-10-4-26-10)15(19(24)30-8-11-5-27-11)2-13(12)17(22)28-6-9-3-25-9/h1-2,9-11H,3-8H2,(H,20,21)
InChIKeyDEJSZHIRXWUGQS-UHFFFAOYSA-N
XLogP0.05
TPSA153.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 50.05
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

5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 175522066
2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 141222838

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid?
The IUPAC name of 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid (CID 18705392) is 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid?
The canonical SMILES for 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid is O=C(O)c1cc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)cc1C(=O)OCC1CO1.
What is the InChIKey of 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid?
The InChIKey is DEJSZHIRXWUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O11/c20-16(21)12-1-14(18(23)29-7-10-4-26-10)15(19(24)30-8-11-5-27-11)2-13(12)17(22)28-6-9-3-25-9/h1-2,9-11H,3-8H2,(H,20,21).
What are the key properties of 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid?
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid has a molecular weight of 422.34 g/mol, XLogP of 0.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid is sourced from PubChem (CID 18705392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).