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115809-86-4 | Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, [3-(phenoxymethyl)phenyl]methyl ester, [1R-[1α,3β(E)]]- (9CI)
CAS No: 115809-86-4 Catalog No: AG000GW2 MDL No:
Product Description
Catalog Number:
AG000GW2
Chemical Name:
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, [3-(phenoxymethyl)phenyl]methyl ester, [1R-[1α,3β(E)]]- (9CI)
CAS Number:
115809-86-4
Molecular Formula:
C25H28O5
Molecular Weight:
408.4868
IUPAC Name:
[3-(phenoxymethyl)phenyl]methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
InChI:
InChI=1S/C25H28O5/c1-17(23(26)28-4)13-21-22(25(21,2)3)24(27)30-16-19-10-8-9-18(14-19)15-29-20-11-6-5-7-12-20/h5-14,21-22H,15-16H2,1-4H3/b17-13+/t21-,22+/m1/s1
InChI Key:
QLBKOHAIDYFXLK-UENYVFPPSA-N
SMILES:
COC(=O)/C(=C/[C@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)COc1ccccc1)/C
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
408.194g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.494g/mol
Monoisotopic Mass:
408.194g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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