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20141-47-3 | 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-phenyl-, (3aR,7aS)-rel-
CAS No: 20141-47-3 Catalog No: AG002DDY MDL No:
Product Description
Catalog Number:
AG002DDY
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-phenyl-, (3aR,7aS)-rel-
CAS Number:
20141-47-3
Molecular Formula:
C14H13NO2
Molecular Weight:
227.2585
IUPAC Name:
(3aS,7aR)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
InChI:
InChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2/t11-,12+
InChI Key:
QJDASFMHCXUEQK-TXEJJXNPSA-N
SMILES:
O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1ccccc1
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
227.095g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.263g/mol
Monoisotopic Mass:
227.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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