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135303-80-9 | METHYL (E)-3-[(1S,3R)-3-[(3-IODOPHENYL)METHOXYCARBONYL]-2,2-DIMETHYL-CYCLOPROPYL]-2-METHYL-PROP-2-ENOATE
CAS No: 135303-80-9 Catalog No: AG007LGG MDL No:
Product Description
Catalog Number:
AG007LGG
Chemical Name:
METHYL (E)-3-[(1S,3R)-3-[(3-IODOPHENYL)METHOXYCARBONYL]-2,2-DIMETHYL-CYCLOPROPYL]-2-METHYL-PROP-2-ENOATE
CAS Number:
135303-80-9
Molecular Formula:
C18H21IO4
Molecular Weight:
428.2614
IUPAC Name:
(3-iodophenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
InChI:
InChI=1S/C18H21IO4/c1-11(16(20)22-4)8-14-15(18(14,2)3)17(21)23-10-12-6-5-7-13(19)9-12/h5-9,14-15H,10H2,1-4H3/b11-8+/t14-,15+/m1/s1
InChI Key:
GTWNXUMWLABHQZ-LMSYVIICSA-N
SMILES:
COC(=O)/C(=C/[C@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)I)/C
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
428.048g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
428.266g/mol
Monoisotopic Mass:
428.048g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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