tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate

C20H20O9 — CID 134476833

IUPACtris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
SMILESO=C(OCC1CO1)c1ccc2c(c1)C(C(=O)OCC1CO1)C2C(=O)OCC1CO1
InChIInChI=1S/C20H20O9/c21-18(27-7-11-4-24-11)10-1-2-14-15(3-10)17(20(23)29-9-13-6-26-13)16(14)19(22)28-8-12-5-25-12/h1-3,11-13,16-17H,4-9H2
InChIKeyIZGVBNLKYNVHNP-UHFFFAOYSA-N
MW404.37 g/mol
LogP0.31
Rot. Bonds9

About tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate

tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate (PubChem CID 134476833) has the molecular formula C20H20O9 and a molecular weight of 404.37 g/mol. Its IUPAC name is tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate.

Molecular Properties

Compound Nametris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
PubChem CID134476833
Molecular FormulaC20H20O9
Molecular Weight404.37 g/mol
Exact Mass404.11
IUPAC Nametris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
SMILESO=C(OCC1CO1)c1ccc2c(c1)C(C(=O)OCC1CO1)C2C(=O)OCC1CO1
InChIInChI=1S/C20H20O9/c21-18(27-7-11-4-24-11)10-1-2-14-15(3-10)17(20(23)29-9-13-6-26-13)16(14)19(22)28-8-12-5-25-12/h1-3,11-13,16-17H,4-9H2
InChIKeyIZGVBNLKYNVHNP-UHFFFAOYSA-N
XLogP0.31
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 50.31
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'}

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Related Compounds

2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
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
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
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
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 155453397

Frequently Asked Questions

What is the IUPAC name of tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate?
The IUPAC name of tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate (CID 134476833) is tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate.
What is the SMILES notation for tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate?
The canonical SMILES for tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate is O=C(OCC1CO1)c1ccc2c(c1)C(C(=O)OCC1CO1)C2C(=O)OCC1CO1.
What is the InChIKey of tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate?
The InChIKey is IZGVBNLKYNVHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O9/c21-18(27-7-11-4-24-11)10-1-2-14-15(3-10)17(20(23)29-9-13-6-26-13)16(14)19(22)28-8-12-5-25-12/h1-3,11-13,16-17H,4-9H2.
What are the key properties of tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate?
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate has a molecular weight of 404.37 g/mol, XLogP of 0.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate is sourced from PubChem (CID 134476833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).