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Home > Nitro Compounds > 168416-68-0
168416-68-0 | Octanoic acid, 6,8-bis[(4-nitrobenzoyl)oxy]-, methyl ester, (S)- (9CI)
CAS No: 168416-68-0 Catalog No: AG001Y20 MDL No:
Product Description
Catalog Number:
AG001Y20
Chemical Name:
Octanoic acid, 6,8-bis[(4-nitrobenzoyl)oxy]-, methyl ester, (S)- (9CI)
CAS Number:
168416-68-0
Molecular Formula:
C23H24N2O10
Molecular Weight:
488.4441
IUPAC Name:
[(3S)-8-methoxy-3-(4-nitrobenzoyl)oxy-8-oxooctyl] 4-nitrobenzoate
InChI:
InChI=1S/C23H24N2O10/c1-33-21(26)5-3-2-4-20(35-23(28)17-8-12-19(13-9-17)25(31)32)14-15-34-22(27)16-6-10-18(11-7-16)24(29)30/h6-13,20H,2-5,14-15H2,1H3/t20-/m0/s1
InChI Key:
ZOQQRRJKOSBHTG-FQEVSTJZSA-N
SMILES:
COC(=O)CCCC[C@H](OC(=O)c1ccc(cc1)[N+](=O)[O-])CCOC(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
732
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
488.143g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
488.449g/mol
Monoisotopic Mass:
488.143g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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