Free Chemical Databases
-
[Synonyms]
NSC118429
NSC225031
42400-22-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 414.40528 [g/mol] Molecular Formula C22H22O8 XLogP 2.9 H-Bond Donor 0 H-Bond Acceptor 8 Rotatable Bond Count 9 Exact Mass 414.131468 MonoIsotopic Mass 414.131468 Topological Polar Surface Area 89.5 Heavy Atom Count 30 Formal Charge 0 Complexity 520 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 4 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: [5-[5-(benzoyloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methyl
benzoate
Canonical SMILES: C1OC(C(O1)C2C(OCO2)COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4
InChI: InChI=1/C22H22O8/c23-21(15-7-3-1-4-8-15)25-11-17-19(29-13-27-17)20-18
(28-14-30-20)12-26-22(24)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
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