2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane

C20H24O7 — CID 175522066

IUPAC2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC1CO1.O=C(O)c1ccccc1C(=O)OCC1CO1
InChIInChI=1S/C11H10O5.C9H14O2/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7;1-2-8-9(11-8)4-6(1)3-7-5-10-7/h1-4,7H,5-6H2,(H,12,13);6-9H,1-5H2
InChIKeyVPWJHUYVCANZAH-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.28
Rot. Bonds6

About 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane

2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 175522066) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID175522066
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC1CO1.O=C(O)c1ccccc1C(=O)OCC1CO1
InChIInChI=1S/C11H10O5.C9H14O2/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7;1-2-8-9(11-8)4-6(1)3-7-5-10-7/h1-4,7H,5-6H2,(H,12,13);6-9H,1-5H2
InChIKeyVPWJHUYVCANZAH-UHFFFAOYSA-N
XLogP2.28
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane with MolForge

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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
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane (CID 175522066) is 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1CC1CO1.O=C(O)c1ccccc1C(=O)OCC1CO1.
What is the InChIKey of 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VPWJHUYVCANZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5.C9H14O2/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7;1-2-8-9(11-8)4-6(1)3-7-5-10-7/h1-4,7H,5-6H2,(H,12,13);6-9H,1-5H2.
What are the key properties of 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 376.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 175522066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).