CAS 13410-15-6|CAS 6803-02-7|6-methoxymellein|6-Methoxymellein|8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one|3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin|6-methoxymellein|2,4...

General Information

Structure

Molecular Formula

C₁₁H₁₂O₄

Molecular Mass

208.21058

Exact Mass

208.07355886

Charge

InChI

InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3

InChIKey

AIFNAMVERSBWPS-UHFFFAOYSA-N

Canonic Smiles

COc1cc2CC(C)OC(=O)c2c(c1)O

Isomeric Smiles

COc1cc(O)c2C(=O)OC(C)Cc2c1

Calculated Properties

JChem

LogD (pH = 7.4)

2.42

LogD (pH = 5.5)

2.42

Log P

2.42

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.56

Polar Surface Area

55.76

Polarizability

21.08

Molar Refractivity

54.26

LOG S

-1.79

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-methoxymellein

Synonyms

6-Methoxymellein3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin6-Mhmd-isocoumarin6-methoxymellein6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin8-hydroxy-6-methoxy-3-methylisochroman-1-one3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin6-methoxymellein

IUPAC name

8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

Names and Identifiers

Registration numbers

Wikipedia Title

CAS Number

PubChem CID

Chemspider ID