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116097-17-7 | 1,3-Benzodioxole-5-acetic acid, 6-(3,4,5-trimethoxybenzoyl)-
CAS No: 116097-17-7 Catalog No: AG000BM1 MDL No:
Product Description
Catalog Number:
AG000BM1
Chemical Name:
1,3-Benzodioxole-5-acetic acid, 6-(3,4,5-trimethoxybenzoyl)-
CAS Number:
116097-17-7
Molecular Formula:
C19H18O8
Molecular Weight:
374.3414
IUPAC Name:
2-[6-(3,4,5-trimethoxybenzoyl)-1,3-benzodioxol-5-yl]acetic acid
InChI:
InChI=1S/C19H18O8/c1-23-15-5-11(6-16(24-2)19(15)25-3)18(22)12-8-14-13(26-9-27-14)4-10(12)7-17(20)21/h4-6,8H,7,9H2,1-3H3,(H,20,21)
InChI Key:
HLMKHSVQTXMGLQ-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C(=O)c1cc2OCOc2cc1CC(=O)O
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.1g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.345g/mol
Monoisotopic Mass:
374.1g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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