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117032-55-0 | 11H-Dibenzo[b,e][1,4]dioxepin-11-one, 7-chloro-8-hydroxy-3-methoxy-4,9-dimethyl-1,6-bis(1-methyl-1-propenyl)- (9CI)
CAS No: 117032-55-0 Catalog No: AG000DL0 MDL No:
Product Description
Catalog Number:
AG000DL0
Chemical Name:
11H-Dibenzo[b,e][1,4]dioxepin-11-one, 7-chloro-8-hydroxy-3-methoxy-4,9-dimethyl-1,6-bis(1-methyl-1-propenyl)- (9CI)
CAS Number:
117032-55-0
Molecular Formula:
C24H25ClO5
Molecular Weight:
428.9053
IUPAC Name:
1,7-bis(but-2-en-2-yl)-2-chloro-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
InChI:
InChI=1S/C24H25ClO5/c1-8-11(3)15-10-16(28-7)13(5)21-18(15)24(27)30-22-14(6)20(26)19(25)17(12(4)9-2)23(22)29-21/h8-10,26H,1-7H3
InChI Key:
RQNMKGDKKQRCKL-UHFFFAOYSA-N
SMILES:
COc1cc(C(=CC)C)c2c(c1C)Oc1c(OC2=O)c(C)c(c(c1C(=CC)C)Cl)O
Properties
Complexity:
704
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.139g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.909g/mol
Monoisotopic Mass:
428.139g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
7.2
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