cedryl methyl ether

ID: ALA3730888

PubChem CID: 54485959

Max Phase: Preclinical

Molecular Formula: C16H28O

Molecular Weight: 236.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@]1(C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C

Standard InChI:  InChI=1S/C16H28O/c1-11-6-9-16-10-12(11)14(2,3)13(16)7-8-15(16,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12-,13+,15-,16+/m1/s1

Standard InChI Key:  XSHVEMOQIUUEQH-QUEVPRLRSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.3561   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -0.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  4  2  1  0
  4  5  1  1
  6  4  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  8 10  1  0
  4 10  1  0
 11 10  1  0
 12 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 10 16  1  6
 12 17  1  1
  8 18  1  1
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3730888

   (3R,3AS,6R,7R,8aS)-3-methoxy-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulene

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: 236.40

Molecular Weight (Monoisotopic): 236.2140

AlogP: 4.26

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 2.87

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data