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114359-89-6 | Butanedioic acid, 1-methyl 4-[[1,2,3,4,4a,7,8,8a-octahydro-1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2-naphthalenyl]methyl] ester
CAS No: 114359-89-6 Catalog No: AG000B5X MDL No:
Product Description
Catalog Number:
AG000B5X
Chemical Name:
Butanedioic acid, 1-methyl 4-[[1,2,3,4,4a,7,8,8a-octahydro-1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2-naphthalenyl]methyl] ester
CAS Number:
114359-89-6
Molecular Formula:
C25H40O6
Molecular Weight:
436.5815
IUPAC Name:
4-[1-[1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]ethoxy]-4-oxobutanoate
InChI:
InChI=1S/C25H40O6/c1-16(23(29)30-6)12-14-25(5)19(18(3)31-22(28)11-10-21(26)27)13-15-24(4)17(2)8-7-9-20(24)25/h8,16,18-20H,7,9-15H2,1-6H3,(H,26,27)/p-1
InChI Key:
MFTYEALGBOSERU-UHFFFAOYSA-M
SMILES:
COC(=O)CCC(=O)OCC1CCC2(C(C1(C)CCC(C(=O)OC)C)CCC=C2C)C
Properties
Complexity:
707
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
435.275g/mol
Formal Charge:
-1
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
435.581g/mol
Monoisotopic Mass:
435.275g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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