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87050-82-6 | [5-[2-[5-(acetyloxymethyl)-3,6-dioxo-1-cyclohexa-1,4-dienyl]ethyl]-3,6-dioxo-1-cyclohexa-1,4-dienyl]methyl acetate
CAS No: 87050-82-6 Catalog No: AG004JL0 MDL No:
Product Description
Catalog Number:
AG004JL0
Chemical Name:
[5-[2-[5-(acetyloxymethyl)-3,6-dioxo-1-cyclohexa-1,4-dienyl]ethyl]-3,6-dioxo-1-cyclohexa-1,4-dienyl]methyl acetate
CAS Number:
87050-82-6
Molecular Formula:
C20H18O8
Molecular Weight:
386.3521
IUPAC Name:
[5-[2-[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate
InChI:
InChI=1S/C20H18O8/c1-11(21)27-9-15-7-17(23)5-13(19(15)25)3-4-14-6-18(24)8-16(20(14)26)10-28-12(2)22/h5-8H,3-4,9-10H2,1-2H3
InChI Key:
BBXPFFNXPJLKNM-UHFFFAOYSA-N
SMILES:
CC(=O)OCC1=CC(=O)C=C(C1=O)CCC1=CC(=O)C=C(C1=O)COC(=O)C
Properties
Complexity:
821
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.1g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
386.356g/mol
Monoisotopic Mass:
386.1g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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