6-ethoxy-7-methoxy-2,2,5-trimethyl-2H-chromene

ID: ALA2289538

Cas Number: 117902-80-4

PubChem CID: 189529

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(OC)cc2c(c1C)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C15H20O3/c1-6-17-14-10(2)11-7-8-15(3,4)18-12(11)9-13(14)16-5/h7-9H,6H2,1-5H3

Standard InChI Key:  JRMSNDNMSQNZLO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   31.8086   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0203   -8.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2321   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1834   -7.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1823   -8.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8903   -8.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8885   -7.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5972   -7.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5960   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3061   -8.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0231   -7.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3084   -7.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4756   -7.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4754   -6.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4743   -8.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7669   -8.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8861   -6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7676   -5.8445    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
  4 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
  7 17  1  0
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289538

   6-Ethoxy-7-methoxy-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: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 3.59

#Rotatable Bonds: 3

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: 3.43

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: 1.61

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