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113706-22-2 | 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1,6-bis(2-oxopentyl)-
CAS No: 113706-22-2 Catalog No: AG0009EA MDL No:
Product Description
Catalog Number:
AG0009EA
Chemical Name:
11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1,6-bis(2-oxopentyl)-
CAS Number:
113706-22-2
Molecular Formula:
C25H26O9
Molecular Weight:
470.4685
IUPAC Name:
3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxopentyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid
InChI:
InChI=1S/C25H26O9/c1-4-6-14(26)8-13-9-16(32-3)11-19-21(13)25(31)34-20-12-18(28)22(24(29)30)17(23(20)33-19)10-15(27)7-5-2/h9,11-12,28H,4-8,10H2,1-3H3,(H,29,30)
InChI Key:
VJBROQGGVVYKSL-UHFFFAOYSA-N
SMILES:
CCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1c(O2)c(CC(=O)CCC)c(c(c1)O)C(=O)O
Properties
Complexity:
766
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.158g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
470.474g/mol
Monoisotopic Mass:
470.158g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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