cedryl acetate

ID: ALA3727698

PubChem CID: 54146524

Max Phase: Preclinical

Molecular Formula: C17H28O2

Molecular Weight: 264.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H28O2/c1-11-6-9-17-10-13(11)15(3,4)14(17)7-8-16(17,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17+/m1/s1

Standard InChI Key:  OETMLOBORLMQPE-YIUHCBHRSA-N

Molfile:  

     RDKit          2D

 21 23  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
   -1.3827    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
   -5.1508    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977    2.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    0.4025    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
  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
  4  9  1  0
 10  9  1  0
 11 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
  9 15  1  6
 11 16  1  1
  8 17  1  1
 18 17  1  0
 18 19  2  0
 18 20  1  0
  8 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3727698

   7-Methanoazulen-6-ol-6-acetate

Molecule Features

Natural Product: Yes

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: 264.41

Molecular Weight (Monoisotopic): 264.2089

AlogP: 4.18

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: 2.85

References

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

Source

Source(1):

• Patent Bioactivity Data