dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C22H20O5 — CID 23520450

IUPACdibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1C2C=CC(O2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C22H20O5/c23-21(25-13-15-7-3-1-4-8-15)19-17-11-12-18(27-17)20(19)22(24)26-14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2
InChIKeyKWZHRUVMNWZKEX-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.04
Rot. Bonds6

About dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 23520450) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID23520450
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Namedibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1C2C=CC(O2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C22H20O5/c23-21(25-13-15-7-3-1-4-8-15)19-17-11-12-18(27-17)20(19)22(24)26-14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2
InChIKeyKWZHRUVMNWZKEX-UHFFFAOYSA-N
XLogP3.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 123642606
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
CID 54429052
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154

Frequently Asked Questions

What is the IUPAC name of dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 23520450) is dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OCc1ccccc1)C1C2C=CC(O2)C1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is KWZHRUVMNWZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c23-21(25-13-15-7-3-1-4-8-15)19-17-11-12-18(27-17)20(19)22(24)26-14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2.
What are the key properties of dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 23520450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).