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70653-29-1 | ((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate
CAS No: 70653-29-1 Catalog No: AG005H6V MDL No:
Product Description
Catalog Number:
AG005H6V
Chemical Name:
((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate
CAS Number:
70653-29-1
Molecular Formula:
C22H24O7
Molecular Weight:
400.4218
IUPAC Name:
3-[(4-methoxyphenyl)methoxy]-2-[4-(oxan-2-yloxy)phenyl]-3-oxopropanoic acid
InChI:
InChI=1S/C22H24O7/c1-26-17-9-5-15(6-10-17)14-28-22(25)20(21(23)24)16-7-11-18(12-8-16)29-19-4-2-3-13-27-19/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,24)
InChI Key:
WSXXVZZKAKUJEO-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)COC(=O)C(c1ccc(cc1)OC1CCCCO1)C(=O)O
EC Number:
274-722-1
Properties
Complexity:
521
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.152g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
400.427g/mol
Monoisotopic Mass:
400.152g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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