5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate

C23H26O12 — CID 134220698

IUPAC5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
SMILESC=COCCOC(=O)c1cc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)cc1C(=O)OCC(C)O
InChIInChI=1S/C23H26O12/c1-3-29-4-5-30-20(25)16-6-18(22(27)34-11-14-9-31-14)19(23(28)35-12-15-10-32-15)7-17(16)21(26)33-8-13(2)24/h3,6-7,13-15,24H,1,4-5,8-12H2,2H3
InChIKeyNBOXORIHKHRVHP-UHFFFAOYSA-N
MW494.45 g/mol
LogP0.65
Rot. Bonds14

About 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate

5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 134220698) has the molecular formula C23H26O12 and a molecular weight of 494.45 g/mol. Its IUPAC name is 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
PubChem CID134220698
Molecular FormulaC23H26O12
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Name5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
SMILESC=COCCOC(=O)c1cc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)cc1C(=O)OCC(C)O
InChIInChI=1S/C23H26O12/c1-3-29-4-5-30-20(25)16-6-18(22(27)34-11-14-9-31-14)19(23(28)35-12-15-10-32-15)7-17(16)21(26)33-8-13(2)24/h3,6-7,13-15,24H,1,4-5,8-12H2,2H3
InChIKeyNBOXORIHKHRVHP-UHFFFAOYSA-N
XLogP0.65
TPSA159.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 177290568
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
2-methyl-4-(oxiran-2-ylmethoxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 141222838
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
2-[2-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]ethoxymethyl]oxirane
CID 15527223

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate (CID 134220698) is 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate is C=COCCOC(=O)c1cc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)cc1C(=O)OCC(C)O.
What is the InChIKey of 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate?
The InChIKey is NBOXORIHKHRVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O12/c1-3-29-4-5-30-20(25)16-6-18(22(27)34-11-14-9-31-14)19(23(28)35-12-15-10-32-15)7-17(16)21(26)33-8-13(2)24/h3,6-7,13-15,24H,1,4-5,8-12H2,2H3.
What are the key properties of 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate?
5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 494.45 g/mol, XLogP of 0.65, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 134220698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).