6-hydroxy-2H-pyran-3-carbaldehyde

ID: ALA2229527

PubChem CID: 76333232

Max Phase: Preclinical

Molecular Formula: C6H6O3

Molecular Weight: 126.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=CC1=CC=C(O)OC1

Standard InChI:  InChI=1S/C6H6O3/c7-3-5-1-2-6(8)9-4-5/h1-3,8H,4H2

Standard InChI Key:  JZUPMPDVUCXPPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    9.3069   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122   -3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7175   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7175   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122   -2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4264   -2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8915   -3.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229527

   6-Hydroxy-2h-pyran-3-carbaldehyde

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: 126.11

Molecular Weight (Monoisotopic): 126.0317

AlogP: 0.54

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.89

CX Basic pKa: ┄

CX LogP: 0.34

CX LogD: -0.29

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.52

Np Likeness Score: 1.46

References

1. Chen JT, Su HJ, Huang JW..  (2012)  Isolation and identification of secondary metabolites of Clitocybe nuda responsible for inhibition of zoospore germination of Phytophthora capsici.,  60  (30): [PMID:22738079] [10.1021/jf301570y]

Source

Source(1):

• Scientific Literature