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113689-49-9 | 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-propyl-
CAS No: 113689-49-9 Catalog No: AG0009BE MDL No:
Product Description
Catalog Number:
AG0009BE
Chemical Name:
11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-propyl-
CAS Number:
113689-49-9
Molecular Formula:
C23H24O8
Molecular Weight:
428.4319
IUPAC Name:
3-hydroxy-9-methoxy-6-oxo-7-(2-oxopentyl)-1-propylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
InChI:
InChI=1S/C23H24O8/c1-4-6-13(24)8-12-9-14(29-3)10-17-19(12)23(28)31-18-11-16(25)20(22(26)27)15(7-5-2)21(18)30-17/h9-11,25H,4-8H2,1-3H3,(H,26,27)
InChI Key:
BPLOIYJGDMQIBX-UHFFFAOYSA-N
SMILES:
CCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1c(O2)c(CCC)c(c(c1)O)C(=O)O
Properties
Complexity:
664
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.147g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
428.437g/mol
Monoisotopic Mass:
428.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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