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Home > Other Heterocycles > 76974-80-6
76974-80-6 | (1R,2E,5S)-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxabicyclo[3.3.0]oct-6-en-3-one
CAS No: 76974-80-6 Catalog No: AG005F9E MDL No:
Product Description
Catalog Number:
AG005F9E
Chemical Name:
(1R,2E,5S)-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxabicyclo[3.3.0]oct-6-en-3-one
CAS Number:
76974-80-6
Molecular Formula:
C13H12O5
Molecular Weight:
248.2314
IUPAC Name:
(3E,3aR,6aR)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
InChI:
InChI=1S/C13H12O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h2,4-6,8,10-11H,3H2,1H3/b9-6+/t8-,10-,11?/m1/s1
InChI Key:
BRUYQMXQRFVVMG-IBNACCKNSA-N
SMILES:
O=C1O[C@@H]2[C@@H](/C/1=C\OC1OC(=O)C(=C1)C)CC=C2
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
248.068g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.234g/mol
Monoisotopic Mass:
248.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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