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162857-54-7 | 2-Anthracenecarboxylic acid, 5,6,7,8-tetrahydro-3,9-dihydroxy-1,7,10-trimethyl-8-oxo- (9CI)
CAS No: 162857-54-7 Catalog No: AG001TI1 MDL No:
Product Description
Catalog Number:
AG001TI1
Chemical Name:
2-Anthracenecarboxylic acid, 5,6,7,8-tetrahydro-3,9-dihydroxy-1,7,10-trimethyl-8-oxo- (9CI)
CAS Number:
162857-54-7
Molecular Formula:
C18H18O5
Molecular Weight:
314.3325
IUPAC Name:
3,9-dihydroxy-1,7,10-trimethyl-8-oxo-6,7-dihydro-5H-anthracene-2-carboxylic acid
InChI:
InChI=1S/C18H18O5/c1-7-4-5-10-8(2)11-6-12(19)14(18(22)23)9(3)13(11)17(21)15(10)16(7)20/h6-7,19,21H,4-5H2,1-3H3,(H,22,23)
InChI Key:
POBFRAMXDBJSAK-UHFFFAOYSA-N
SMILES:
CC1CCc2c(C1=O)c(O)c1c(c2C)cc(c(c1C)C(=O)O)O
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.115g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
314.337g/mol
Monoisotopic Mass:
314.115g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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