SID99358712

ID: ALA2004540

Cas Number: 6752-49-4

PubChem CID: 320172

Max Phase: Preclinical

Molecular Formula: C14H16O5

Molecular Weight: 264.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1CC(=O)C2OC(c3ccccc3)OCC2O1

Standard InChI:  InChI=1S/C14H16O5/c1-16-12-7-10(15)13-11(18-12)8-17-14(19-13)9-5-3-2-4-6-9/h2-6,11-14H,7-8H2,1H3

Standard InChI Key:  UUNOJMADDVNEMA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.7496   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    0.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    0.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    0.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2  7  1  0
  2 10  1  0
  3  9  1  0
  3 11  1  0
  4  8  2  0
  5 10  1  0
  5 19  1  0
  6  7  1  0
  6  8  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004540

   6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-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: 264.28

Molecular Weight (Monoisotopic): 264.0998

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: 1.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays