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339011-75-5 | 4,4-dimethyl-5'-phenyl-hexahydrospiro[cyclohexane-1,3'-pyrrolo[3,4-d][1,2]oxazole]-2,4',6,6'-tetrone
CAS No: 339011-75-5 Catalog No: AG00IRQL MDL No:MFCD00663835
Product Description
Catalog Number:
AG00IRQL
Chemical Name:
4,4-dimethyl-5'-phenyl-hexahydrospiro[cyclohexane-1,3'-pyrrolo[3,4-d][1,2]oxazole]-2,4',6,6'-tetrone
CAS Number:
339011-75-5
Molecular Formula:
C18H18N2O5
Molecular Weight:
342.3459
MDL Number:
MFCD00663835
IUPAC Name:
5',5'-dimethyl-5-phenylspiro[3a,6a-dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-3,2'-cyclohexane]-1',3',4,6-tetrone
InChI:
InChI=1S/C18H18N2O5/c1-17(2)8-11(21)18(12(22)9-17)13-14(25-19-18)16(24)20(15(13)23)10-6-4-3-5-7-10/h3-7,13-14,19H,8-9H2,1-2H3
InChI Key:
WKLQFZAYNLNKIR-UHFFFAOYSA-N
SMILES:
O=C1N(c2ccccc2)C(=O)C2C1C1(NO2)C(=O)CC(CC1=O)(C)C
Properties
Complexity:
644
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.122g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
342.351g/mol
Monoisotopic Mass:
342.122g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
92.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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