Free Chemical Databases
-
[Synonyms]
NSC101058
[Structure]
[ Properties Computed from Structure]
Molecular Weight 396.47458 [g/mol] Molecular Formula C21H32O7 XLogP 3.9 H-Bond Donor 0 H-Bond Acceptor 7 Rotatable Bond Count 11 Exact Mass 396.214803 MonoIsotopic Mass 396.214803 Topological Polar Surface Area 80.3 Heavy Atom Count 28 Formal Charge 0 Complexity 476 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: ditert-butyl 2-[(3,4,5-trimethoxyphenyl)methyl]propanedioate
Canonical SMILES: CC(C)(C)OC(=O)C(CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)OC(C)(C)C
InChI: InChI=1/C21H32O7/c1-20(2,3)27-18(22)14(19(23)28-21(4,
5)6)10-13-11-15(24-7)17(26-9)16(12-13)25-8/h11-12,14H,10H2,1-9H3
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