oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate

C14H10O7 — CID 139755522

IUPACoxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate
SMILESO=C(OCC1CO1)/C1=C/OC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C14H10O7/c15-12-9-3-1-2-4-10(9)13(16)21-11(7-20-12)14(17)19-6-8-5-18-8/h1-4,7-8H,5-6H2/b11-7-
InChIKeyKZYIIIPYEYBNNO-XFFZJAGNSA-N
MW290.23 g/mol
LogP0.80
Rot. Bonds3

About oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate

oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate (PubChem CID 139755522) has the molecular formula C14H10O7 and a molecular weight of 290.23 g/mol. Its IUPAC name is oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate
PubChem CID139755522
Molecular FormulaC14H10O7
Molecular Weight290.23 g/mol
Exact Mass290.04
IUPAC Nameoxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate
SMILESO=C(OCC1CO1)/C1=C/OC(=O)c2ccccc2C(=O)O1
InChIInChI=1S/C14H10O7/c15-12-9-3-1-2-4-10(9)13(16)21-11(7-20-12)14(17)19-6-8-5-18-8/h1-4,7-8H,5-6H2/b11-7-
InChIKeyKZYIIIPYEYBNNO-XFFZJAGNSA-N
XLogP0.80
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
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
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
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate?
The IUPAC name of oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate (CID 139755522) is oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate is O=C(OCC1CO1)/C1=C/OC(=O)c2ccccc2C(=O)O1.
What is the InChIKey of oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate?
The InChIKey is KZYIIIPYEYBNNO-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H10O7/c15-12-9-3-1-2-4-10(9)13(16)21-11(7-20-12)14(17)19-6-8-5-18-8/h1-4,7-8H,5-6H2/b11-7-.
What are the key properties of oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate?
oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate has a molecular weight of 290.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (3Z)-1,6-dioxo-2,5-benzodioxocine-4-carboxylate is sourced from PubChem (CID 139755522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).