CAS 480-33-1|CAS 17397-85-2|8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one|(R)-(-)-Mellein|mellein|(-)-mellein|3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one|Mellein|Ochracin|mellein|Och...

General Information

Structure

Molecular Formula

C₁₀H₁₀O₃

Molecular Mass

178.1846

Exact Mass

178.06299418

Charge

InChI

InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3

InChIKey

KWILGNNWGSNMPA-UHFFFAOYSA-N

Canonic Smiles

CC1Cc2cccc(c2C(=O)O1)O

Isomeric Smiles

CC1Cc2c(c(ccc2)O)C(=O)O1

Calculated Properties

JChem

LogD (pH = 7.4)

2.58

LogD (pH = 5.5)

2.58

Log P

2.58

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.65

Polar Surface Area

46.53

Polarizability

18.00

Molar Refractivity

47.79

LOG S

-1.75

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

(R)-(-)-Mellein(-)-mellein3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-oneMelleinOchracinmelleinOchracin3,4-Dihydro-8-hydroxy-3-methylisocoumarin3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one8-hydroxy-3-methylisochroman-1-one3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one

IUPAC Traditional name

mellein

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

PubChem CID

PubChem SID