Home Carboxys methyl 3,7-dimethyl-1-oxoisochroman-3-carboxylate

methyl 3,7-dimethyl-1-oxoisochroman-3-carboxylate

CAS No.:
890646-76-1
Catalog Number:
AG01BJ4E
Molecular Formula:
C13H14O4
Molecular Weight:
234.2479
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Product Description
Catalog Number:
AG01BJ4E
Chemical Name:
methyl 3,7-dimethyl-1-oxoisochroman-3-carboxylate
CAS Number:
890646-76-1
Molecular Formula:
C13H14O4
Molecular Weight:
234.2479
MDL Number:
MFCD22097824
IUPAC Name:
methyl 3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
InChI:
InChI=1S/C13H14O4/c1-8-4-5-9-7-13(2,12(15)16-3)17-11(14)10(9)6-8/h4-6H,7H2,1-3H3
InChI Key:
CQSLYJQKAFISLC-UHFFFAOYSA-N
SMILES:
COC(=O)C1(C)OC(=O)c2c(C1)ccc(c2)C
Properties
Complexity:
338  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.089g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.251g/mol
Monoisotopic Mass:
234.089g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Properties