CAS 17598-02-6|Precocene 1|precocene I|7-METHOXY-2,2-DIMETHYLCHROMENE|7-methoxy-2,2-dimethyl-2H-chromene|7-Methoxy-2,2-dimethyl-3-chromene|Precocene I|PRICOCENE I|7-methoxy-2,2-dimethylchromene|2,2-...

General Information

Structure

Molecular Formula

C₁₂H₁₄O₂

Molecular Mass

190.23836

Exact Mass

190.09937969

Charge

InChI

InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

InChIKey

CPTJXGLQLVPIGP-UHFFFAOYSA-N

Canonic Smiles

COc1ccc2c(c1)OC(C=C2)(C)C

Isomeric Smiles

COc1cc2c(cc1)C=CC(C)(C)O2

Calculated Properties

JChem

LogD (pH = 7.4)

2.72

LogD (pH = 5.5)

2.72

Log P

2.72

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-4.57

Polar Surface Area

18.46

Polarizability

21.26

Molar Refractivity

56.91

LOG S

-3.02

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

precocene I

Synonyms

Precocene 17-METHOXY-2,2-DIMETHYLCHROMENE7-Methoxy-2,2-dimethyl-3-chromenePrecocene I6-demethoxyageratochromeneprecocene I2,2-dimethyl-7-methoxy-2H-1-benzopyranPrecocene 1Precocene I7-methoxy-2,2-dimethylchromenePRICOCENE I2,2-dimethyl-2H-chromen-7-yl methyl ether

IUPAC name

7-methoxy-2,2-dimethyl-2H-chromene

Names and Identifiers

Registration numbers

EC Number

241-566-0

CAS Number

17598-02-6

PubChem SID

1620914402485171711533355

PubChem CID

28619