Name: Name:methyl 3,7-dimethyl-1-oxoisochroman-3-carboxylate
Brand: Angene
SKU: AG01BJ4E
Rating: 90 (10 reviews)

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

CAS No.:

890646-76-1

Catalog Number:

AG01BJ4E

Molecular Formula:

C13H14O4

Molecular Weight:

234.2479

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

Complexity:

338

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

234.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

234.251g/mol

Monoisotopic Mass:

234.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

52.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3