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15979-76-7 | 2-Anthracenecarboxylic acid, 9,10-dihydro-1,6,8-trihydroxy-9,10-dioxo-3-propyl-
CAS No: 15979-76-7 Catalog No: AG001REA MDL No:
Product Description
Catalog Number:
AG001REA
Chemical Name:
2-Anthracenecarboxylic acid, 9,10-dihydro-1,6,8-trihydroxy-9,10-dioxo-3-propyl-
CAS Number:
15979-76-7
Molecular Formula:
C18H14O7
Molecular Weight:
342.2996
IUPAC Name:
1,6,8-trihydroxy-9,10-dioxo-3-propylanthracene-2-carboxylic acid
InChI:
InChI=1S/C18H14O7/c1-2-3-7-4-9-14(16(22)12(7)18(24)25)17(23)13-10(15(9)21)5-8(19)6-11(13)20/h4-6,19-20,22H,2-3H2,1H3,(H,24,25)
InChI Key:
WXABTHKLBMVHEY-UHFFFAOYSA-N
SMILES:
CCCc1cc2C(=O)c3cc(O)cc(c3C(=O)c2c(c1C(=O)O)O)O
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.074g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
342.303g/mol
Monoisotopic Mass:
342.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| New quinone sulfates from the crinoids Tropiometra afra macrodiscus and Oxycomanthus japonicus. | Chemical & pharmaceutical bulletin 20021201 |
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