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125587-36-2 | Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (3-methoxyphenyl)methyl ester, [1R-[1α,3β(E)]]- (9CI)
CAS No: 125587-36-2 Catalog No: AG000NXM MDL No:
Product Description
Catalog Number:
AG000NXM
Chemical Name:
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (3-methoxyphenyl)methyl ester, [1R-[1α,3β(E)]]- (9CI)
CAS Number:
125587-36-2
Molecular Formula:
C19H24O5
Molecular Weight:
332.3909
IUPAC Name:
(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
InChI:
InChI=1S/C19H24O5/c1-12(17(20)23-5)9-15-16(19(15,2)3)18(21)24-11-13-7-6-8-14(10-13)22-4/h6-10,15-16H,11H2,1-5H3/b12-9+/t15-,16+/m1/s1
InChI Key:
OAKVGSIPIOLSCT-NKRQLWMJSA-N
SMILES:
COc1cccc(c1)COC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(=O)OC)\C
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
332.162g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
332.396g/mol
Monoisotopic Mass:
332.162g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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