6,7-dimethoxy-2,2,5-trimethyl-2H-chromene

ID: ALA2289544

Cas Number: 117902-89-3

PubChem CID: 189531

Max Phase: Preclinical

Molecular Formula: C14H18O3

Molecular Weight: 234.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(C)c1OC)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C14H18O3/c1-9-10-6-7-14(2,3)17-11(10)8-12(15-4)13(9)16-5/h6-8H,1-5H3

Standard InChI Key:  JBRBVFAKROJFQF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   22.1715   -3.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3832   -3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5950   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463   -2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5452   -3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2532   -3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2515   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9601   -2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9589   -3.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6690   -3.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3860   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6714   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2490   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8385   -2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8383   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -3.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1298   -3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
  7 13  1  0
  4 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289544

   6,7-Dimethoxy-2,2,5-trimethylchromene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.29

Molecular Weight (Monoisotopic): 234.1256

AlogP: 3.20

#Rotatable Bonds: 2

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 2.08

References

1. FONAGY A, TIMAR T, SEBOK P, DARVAS B, KULCSAR P, VARJAS L.  (1991)  Morphogenetic and Toxic Activity of Seven Novel 2, 2-Dimethylchromene Derivatives on Larvae of Oncopeltus fasciatus and Pieris brassicae,  16  (2): [10.1584/jpestics.16.267]

Source

Source(1):

• Scientific Literature