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116386-91-5 | Butanedioic acid, (3,4-dimethoxyphenyl)-, (R)- (9CI)
CAS No: 116386-91-5 Catalog No: AG000CCV MDL No:
Product Description
Catalog Number:
AG000CCV
Chemical Name:
Butanedioic acid, (3,4-dimethoxyphenyl)-, (R)- (9CI)
CAS Number:
116386-91-5
Molecular Formula:
C12H14O6
Molecular Weight:
254.2360
IUPAC Name:
(2R)-2-(3,4-dimethoxyphenyl)butanedioic acid
InChI:
InChI=1S/C12H14O6/c1-17-9-4-3-7(5-10(9)18-2)8(12(15)16)6-11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChI Key:
GYTBTYAZXWMNGB-MRVPVSSYSA-N
SMILES:
COc1cc(ccc1OC)[C@H](C(=O)O)CC(=O)O
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
254.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.238g/mol
Monoisotopic Mass:
254.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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