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1776115-10-6 | 9-[4-[(2-bromophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl-1H-xanthene-1,8(2H)-dione
CAS No: 1776115-10-6 Catalog No: AG01EPNF MDL No:
Product Description
Catalog Number:
AG01EPNF
Chemical Name:
9-[4-[(2-bromophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl-1H-xanthene-1,8(2H)-dione
CAS Number:
1776115-10-6
Molecular Formula:
C30H31BrO4
Molecular Weight:
535.4687
IUPAC Name:
9-[4-[(2-bromophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
InChI:
InChI=1S/C30H31BrO4/c1-29(2)13-22(32)27-24(15-29)35-25-16-30(3,4)14-23(33)28(25)26(27)18-9-11-20(12-10-18)34-17-19-7-5-6-8-21(19)31/h5-12,26H,13-17H2,1-4H3
InChI Key:
BBCHHZHONQIODT-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)CC2=C1C(c1ccc(cc1)OCc1ccccc1Br)C1=C(O2)CC(CC1=O)(C)C
Properties
Complexity:
882
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
534.141g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
535.478g/mol
Monoisotopic Mass:
534.141g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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