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13280-64-3 | Benzo[1,2-b:3,4-c']difuran-1,3,7(4H)-trione, 5-acetyl-3a,5,5a,8-tetrahydro-4,5a-dihydroxy-4-methyl-
CAS No: 13280-64-3 Catalog No: AG00117B MDL No:
Product Description
Catalog Number:
AG00117B
Chemical Name:
Benzo[1,2-b:3,4-c']difuran-1,3,7(4H)-trione, 5-acetyl-3a,5,5a,8-tetrahydro-4,5a-dihydroxy-4-methyl-
CAS Number:
13280-64-3
Molecular Formula:
C13H12O8
Molecular Weight:
296.2296
IUPAC Name:
5-acetyl-4,5a-dihydroxy-4-methyl-5,8-dihydro-3aH-furo[3,4-e][1]benzofuran-1,3,7-trione
InChI:
InChI=1S/C13H12O8/c1-4(14)9-12(2,18)8-7(10(16)20-11(8)17)5-3-6(15)21-13(5,9)19/h8-9,18-19H,3H2,1-2H3
InChI Key:
MXHXGNZUVJIBGO-UHFFFAOYSA-N
SMILES:
O=C1CC2=C3C(=O)OC(=O)C3C(C(C2(O1)O)C(=O)C)(C)O
NSC Number:
46467
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.053g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
296.231g/mol
Monoisotopic Mass:
296.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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