(2S,3R,4S,5R,6R)-6-(octyloxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol

ID: ALA2333718

Chembl Id: CHEMBL2333718

PubChem CID: 71720029

Max Phase: Preclinical

Molecular Formula: C14H28O6

Molecular Weight: 292.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-9-10-11(15)12(16)13(17)14(18)20-10/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14+/m1/s1

Standard InChI Key:  PYAARBHPGPQQKU-HTOAHKCRSA-N

Alternative Forms

1. Parent:

   

   ALA2333718

   (2S,3R,4S,5R,6R)-6-(octoxymethyl)oxane-2,3,4,5-tetrol

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: 292.37

Molecular Weight (Monoisotopic): 292.1886

AlogP: 0.16

#Rotatable Bonds: 9

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: 1.42

References

1. Chaveriat L, Gosselin I, Machut C, Martin P..  (2013)  Synthesis, surface tension properties and antibacterial activities of amphiphilic D-galactopyranose derivatives.,  62  [PMID:23353739] [10.1016/j.ejmech.2012.12.032]

Source

Source(1):

• Scientific Literature