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94594-81-7 | 3H-3a,6-Methano-2,1-benzisothiazole,hexahydro-8,8-dimethyl-1-[(2E)-1-oxo-2-butenyl]-, 2,2-dioxide,(3aR,6S,7aS)-
CAS No: 94594-81-7 Catalog No: AG00IIDB MDL No:
Product Description
Catalog Number:
AG00IIDB
Chemical Name:
3H-3a,6-Methano-2,1-benzisothiazole,hexahydro-8,8-dimethyl-1-[(2E)-1-oxo-2-butenyl]-, 2,2-dioxide,(3aR,6S,7aS)-
CAS Number:
94594-81-7
IUPAC Name:
(E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
InChI:
InChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t10-,11-,14-/m0/s1
InChI Key:
BKPQKSSKLBTRJO-LHNOPMQHSA-N
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
283.124g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
283.386g/mol
Monoisotopic Mass:
283.124g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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