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39746-01-5 | [3aR(3aα,4α,5β,6aα)]-()-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde
CAS No: 39746-01-5 Catalog No: AG003CRB MDL No:MFCD02094761
Product Description
Catalog Number:
AG003CRB
Chemical Name:
[3aR(3aα,4α,5β,6aα)]-()-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde
CAS Number:
39746-01-5
Molecular Formula:
C15H14O5
Molecular Weight:
274.2687
MDL Number:
MFCD02094761
IUPAC Name:
[(3aR,4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
InChI:
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
InChI Key:
NDHMOBCVFGMXRK-FVCCEPFGSA-N
SMILES:
O=C[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c1ccccc1
EC Number:
609-743-0
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
274.084g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.272g/mol
Monoisotopic Mass:
274.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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