tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione

C18H22O6 — CID 86584743

IUPACtert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione
SMILESCC(C)(C)OC(=O)C1OC1C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C14H20O3.C4H2O3/c1-14(2,3)17-13(15)12-11(16-12)10-7-8-4-5-9(10)6-8;5-3-1-2-4(6)7-3/h4-5,8-12H,6-7H2,1-3H3;1-2H
InChIKeyVUWWORIXXMFPKF-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione

tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione (PubChem CID 86584743) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione.

Molecular Properties

Compound Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione
PubChem CID86584743
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione
SMILESCC(C)(C)OC(=O)C1OC1C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C14H20O3.C4H2O3/c1-14(2,3)17-13(15)12-11(16-12)10-7-8-4-5-9(10)6-8;5-3-1-2-4(6)7-3/h4-5,8-12H,6-7H2,1-3H3;1-2H
InChIKeyVUWWORIXXMFPKF-UHFFFAOYSA-N
XLogP1.93
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

2-Oxiranecarboxylic acid, 3-bicyclo[2.2.1]hept-5-en-2-yl-3-methyl-, methyl ester
CID 166246
8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
CID 46900160
(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
CID 134951558
Einecs 299-420-7
CID 44146028
2-(3-Acetoxytricyclo[5.2.1.0(2,6)]deca-4,8-dien-3-yl)propionic acid, methyl ester
CID 591701
2-Methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
CID 18345747
2-Methylbutan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
CID 18345748
(1-Cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
CID 18345749
(1-Cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
CID 18345750
(1-Ethylcyclohexyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
CID 18345751
(1-Ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
CID 18345752
(1-Methylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate
CID 18345753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione?
The IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione (CID 86584743) is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione.
What is the SMILES notation for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione?
The canonical SMILES for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione is CC(C)(C)OC(=O)C1OC1C1CC2C=CC1C2.O=C1C=CC(=O)O1.
What is the InChIKey of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione?
The InChIKey is VUWWORIXXMFPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C4H2O3/c1-14(2,3)17-13(15)12-11(16-12)10-7-8-4-5-9(10)6-8;5-3-1-2-4(6)7-3/h4-5,8-12H,6-7H2,1-3H3;1-2H.
What are the key properties of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione?
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione has a molecular weight of 334.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)oxirane-2-carboxylate;furan-2,5-dione is sourced from PubChem (CID 86584743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).