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113706-23-3 | 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-pentyl-
CAS No: 113706-23-3 Catalog No: AG0009E9 MDL No:
Product Description
Catalog Number:
AG0009E9
Chemical Name:
11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-pentyl-
CAS Number:
113706-23-3
Molecular Formula:
C25H28O8
Molecular Weight:
456.4850
IUPAC Name:
3-hydroxy-9-methoxy-6-oxo-7-(2-oxopentyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
InChI:
InChI=1S/C25H28O8/c1-4-6-7-9-17-22(24(28)29)18(27)13-20-23(17)32-19-12-16(31-3)11-14(10-15(26)8-5-2)21(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)
InChI Key:
CHJGGBXYLHBLDK-UHFFFAOYSA-N
SMILES:
CCCCCc1c2Oc3cc(OC)cc(c3C(=O)Oc2cc(c1C(=O)O)O)CC(=O)CCC
Properties
Complexity:
694
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.178g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
456.491g/mol
Monoisotopic Mass:
456.178g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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