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'}

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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).