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178454-81-4 | 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-[(1E)-4-(3-chlorophenoxy)-3-oxo-1-buten-1-yl]hexahydro-, (3aR,4R,5R,6aS)-
CAS No: 178454-81-4 Catalog No: AG002626 MDL No:MFCD23115479
Product Description
Catalog Number:
AG002626
Chemical Name:
2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)-4-[(1E)-4-(3-chlorophenoxy)-3-oxo-1-buten-1-yl]hexahydro-, (3aR,4R,5R,6aS)-
CAS Number:
178454-81-4
Molecular Formula:
C24H21ClO6
Molecular Weight:
440.8729
MDL Number:
MFCD23115479
IUPAC Name:
[(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
InChI:
InChI=1S/C24H21ClO6/c25-16-7-4-8-18(11-16)29-14-17(26)9-10-19-20-12-23(27)30-22(20)13-21(19)31-24(28)15-5-2-1-3-6-15/h1-11,19-22H,12-14H2/b10-9+/t19-,20-,21-,22+/m1/s1
InChI Key:
ZSTXJEXBMSMIMB-XYSDSJPHSA-N
SMILES:
O=C(COc1cccc(c1)Cl)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c1ccccc1
Properties
Complexity:
700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
440.103g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.876g/mol
Monoisotopic Mass:
440.103g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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