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680997-62-0 | Carbonic acid, 2-bromo-3-hydroxy-4-(3-phenylpropyl)phenyl1,1-dimethylethyl ester
CAS No: 680997-62-0 Catalog No: AG006FZG MDL No:
Product Description
Catalog Number:
AG006FZG
Chemical Name:
Carbonic acid, 2-bromo-3-hydroxy-4-(3-phenylpropyl)phenyl1,1-dimethylethyl ester
CAS Number:
680997-62-0
Molecular Formula:
C20H22BrO4-
Molecular Weight:
406.2903
IUPAC Name:
[1-[2-bromo-3-hydroxy-4-(3-phenylpropyl)phenyl]-2-methylpropan-2-yl] carbonate
InChI:
InChI=1S/C20H23BrO4/c1-20(2,25-19(23)24)13-16-12-11-15(18(22)17(16)21)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12,22H,6,9-10,13H2,1-2H3,(H,23,24)/p-1
InChI Key:
DDFWSFLCQXWSPU-UHFFFAOYSA-M
SMILES:
[O-]C(=O)OC(Cc1ccc(c(c1Br)O)CCCc1ccccc1)(C)C
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.07g/mol
Formal Charge:
-1
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
406.296g/mol
Monoisotopic Mass:
405.07g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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