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132813-95-7 | 1,3-Benzodioxole-5-acetic acid, 6-benzoyl-, methyl ester
CAS No: 132813-95-7 Catalog No: AG00117N MDL No:
Product Description
Catalog Number:
AG00117N
Chemical Name:
1,3-Benzodioxole-5-acetic acid, 6-benzoyl-, methyl ester
CAS Number:
132813-95-7
Molecular Formula:
C17H14O5
Molecular Weight:
298.2901
IUPAC Name:
methyl 2-(6-benzoyl-1,3-benzodioxol-5-yl)acetate
InChI:
InChI=1S/C17H14O5/c1-20-16(18)8-12-7-14-15(22-10-21-14)9-13(12)17(19)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3
InChI Key:
XLIBPJGGWFXKDT-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cc2OCOc2cc1C(=O)c1ccccc1
NSC Number:
725295
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.084g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.294g/mol
Monoisotopic Mass:
298.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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