oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate

C20H18O6 — CID 22600264

IUPACoxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
SMILESO=C(OCC1CO1)c1ccccc1-c1ccccc1C(=O)OCC1CO1
InChIInChI=1S/C20H18O6/c21-19(25-11-13-9-23-13)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(22)26-12-14-10-24-14/h1-8,13-14H,9-12H2
InChIKeyNCJZAWJBYUFLIW-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.46
Rot. Bonds7

About oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate

oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate (PubChem CID 22600264) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
PubChem CID22600264
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Nameoxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
SMILESO=C(OCC1CO1)c1ccccc1-c1ccccc1C(=O)OCC1CO1
InChIInChI=1S/C20H18O6/c21-19(25-11-13-9-23-13)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(22)26-12-14-10-24-14/h1-8,13-14H,9-12H2
InChIKeyNCJZAWJBYUFLIW-UHFFFAOYSA-N
XLogP2.46
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
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 (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate
CID 139755522
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate
CID 13017303
bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
CID 174602461
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
The IUPAC name of oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate (CID 22600264) is oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
The canonical SMILES for oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate is O=C(OCC1CO1)c1ccccc1-c1ccccc1C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
The InChIKey is NCJZAWJBYUFLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c21-19(25-11-13-9-23-13)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(22)26-12-14-10-24-14/h1-8,13-14H,9-12H2.
What are the key properties of oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate has a molecular weight of 354.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 22600264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).