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100945-24-2 | 1,2,3-Benzenetriol, 5-(hydroxymethyl)-, 1,2,3-triacetate
CAS No: 100945-24-2 Catalog No: AG0003A5 MDL No:
Product Description
Catalog Number:
AG0003A5
Chemical Name:
1,2,3-Benzenetriol, 5-(hydroxymethyl)-, 1,2,3-triacetate
CAS Number:
100945-24-2
Molecular Formula:
C13H14O7
Molecular Weight:
282.2461
IUPAC Name:
2-[2,3-diacetyloxy-5-(hydroxymethyl)phenyl]acetate
InChI:
InChI=1S/C13H14O7/c1-7(15)19-11-4-9(6-14)3-10(5-12(17)18)13(11)20-8(2)16/h3-4,14H,5-6H2,1-2H3,(H,17,18)/p-1
InChI Key:
VTDZJLIOUUMYMJ-UHFFFAOYSA-M
SMILES:
OCc1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.066g/mol
Formal Charge:
-1
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.24g/mol
Monoisotopic Mass:
281.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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