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101710-95-6 | Benzeneacetic acid, α-hydroxy-3,4-dimethoxy-α-(1-methylethenyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS No: 101710-95-6 Catalog No: AG0005AN MDL No:
Product Description
Catalog Number:
AG0005AN
Chemical Name:
Benzeneacetic acid, α-hydroxy-3,4-dimethoxy-α-(1-methylethenyl)-, 1-azabicyclo[2.2.2]oct-3-yl ester
CAS Number:
101710-95-6
Molecular Formula:
C20H27NO5
Molecular Weight:
361.4321
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-yl 2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbut-3-enoate
InChI:
InChI=1S/C20H27NO5/c1-13(2)20(23,15-5-6-16(24-3)17(11-15)25-4)19(22)26-18-12-21-9-7-14(18)8-10-21/h5-6,11,14,18,23H,1,7-10,12H2,2-4H3
InChI Key:
BNBJDLBOPYZXIM-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)C(C(=O)OC1CN2CCC1CC2)(C(=C)C)O
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.189g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.438g/mol
Monoisotopic Mass:
361.189g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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