3-Benzyl-tetrahydro-pyran-2-one

ID: ALA88040

PubChem CID: 13382525

Max Phase: Preclinical

Molecular Formula: C12H14O2

Molecular Weight: 190.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OCCCC1Cc1ccccc1

Standard InChI:  InChI=1S/C12H14O2/c13-12-11(7-4-8-14-12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2

Standard InChI Key:  DXIRQOVFAJNOLL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    9.9000   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -3.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -4.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5375   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5625   -6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292   -7.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542   -7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  2  5  1  0
  6  5  1  0
  7  3  1  0
  8  2  1  0
  9  6  2  0
 10  6  1  0
 11  7  1  0
 12 10  2  0
 13  9  1  0
 14 12  1  0
  8 11  1  0
 13 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA88040

   3-Benzyloxan-2-one

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: 190.24

Molecular Weight (Monoisotopic): 190.0994

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: 0.79

References

1. Ohba T, Ikeda E, Tsuchiya N, Nishimura K, Takei H.  (1996)  Mechanism-based inactivation of serine proteases by dichlorocyclopropane fused lactone derivatives,  6  (22): [10.1016/S0960-894X(96)00474-X]

Source

Source(1):

• Scientific Literature