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116556-68-4 | 1,3-Dioxolane-4-ethanol, 2,2-dimethyl-, 3,5-dinitrobenzoate, (R)- (9CI)
CAS No: 116556-68-4 Catalog No: AG000CSA MDL No:
Product Description
Catalog Number:
AG000CSA
Chemical Name:
1,3-Dioxolane-4-ethanol, 2,2-dimethyl-, 3,5-dinitrobenzoate, (R)- (9CI)
CAS Number:
116556-68-4
Molecular Formula:
C14H16N2O8
Molecular Weight:
340.2854
IUPAC Name:
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanol;3,5-dinitrobenzoic acid
InChI:
InChI=1S/C7H4N2O6.C7H14O3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-7(2)9-5-6(10-7)3-4-8/h1-3H,(H,10,11);6,8H,3-5H2,1-2H3
InChI Key:
SYHDETDQXCNVQS-UHFFFAOYSA-N
SMILES:
O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])OCC[C@@H]1COC(O1)(C)C
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.101g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
358.303g/mol
Monoisotopic Mass:
358.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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