Acetylvanilin

ID: ALA5201508

Cas Number: 881-68-5

PubChem CID: 61229

Product Number: V102637, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H10O4

Molecular Weight: 194.19

Names and Identifiers

Canonical SMILES:  COc1cc(C=O)ccc1OC(C)=O

Standard InChI:  InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

Standard InChI Key:  PZSJOBKRSVRODF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5201508

   Vanillin acetate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.19

Molecular Weight (Monoisotopic): 194.0579

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.41

Np Likeness Score: 0.45

References

1. Liang C, Cai M, Xu Y, Fu W, Wu J, Liu Y, Liao X, Ning J, Li J, Huang M, Yuan C..  (2022)  Identification of Antithrombotic Natural Products Targeting the Major Substrate Binding Pocket of Protein Disulfide Isomerase.,  85  (5.0): [PMID:35471830] [10.1021/acs.jnatprod.2c00080]

Source

Source(1):

• Scientific Literature