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125587-37-3 | Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (3-nitrophenyl)methyl ester, [1R-[1α,3β(E)]]- (9CI)
CAS No: 125587-37-3 Catalog No: AG000NXL MDL No:
Product Description
Catalog Number:
AG000NXL
Chemical Name:
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (3-nitrophenyl)methyl ester, [1R-[1α,3β(E)]]- (9CI)
CAS Number:
125587-37-3
Molecular Formula:
C18H21NO6
Molecular Weight:
347.3624
IUPAC Name:
(3-nitrophenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
InChI:
InChI=1S/C18H21NO6/c1-11(16(20)24-4)8-14-15(18(14,2)3)17(21)25-10-12-6-5-7-13(9-12)19(22)23/h5-9,14-15H,10H2,1-4H3/b11-8+/t14-,15+/m1/s1
InChI Key:
DIZCOKYZQWNMEF-LMSYVIICSA-N
SMILES:
COC(=O)/C(=C/[C@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)[N+](=O)[O-])/C
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
347.137g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.367g/mol
Monoisotopic Mass:
347.137g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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