1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,4S,5S)-4-bromo-6-oxabicyclo[3.2.1]octan-7-one

2.1.2 InChI

InChI=1S/C7H9BrO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5-,6-/m0/s1

2.1.3 InChI Key

HIEDNXSBEYNHJB-ZLUOBGJFSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl15741154

2. Hiednxsbeynhjb-zluobgjfsa-n

2.3 Create Date

2014-07-28

3 Chemical and Physical Properties

Molecular Formula	C₇H₉BrO₂
Molecular Weight	205.05 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	10
Formal Charge	0
Complexity	169
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS No 139893-81-5