(3aR,5R,5aS,8aS,8bR)-5-(dodecyloxymethyl)-2,2-dimethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran

ID: ALA2333717

Chembl Id: CHEMBL2333717

PubChem CID: 71719434

Max Phase: Preclinical

Molecular Formula: C22H40O6

Molecular Weight: 400.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21

Standard InChI:  InChI=1S/C22H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-23-15-17-18-19(25-16-24-18)20-21(26-17)28-22(2,3)27-20/h17-21H,4-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1

Standard InChI Key:  MAOVSCLKQNWYRI-XDWAVFMPSA-N

Alternative Forms

1. Parent:

   

   ALA2333717

   (1S,2R,6R,8R,9S)-8-(dodecoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

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: 400.56

Molecular Weight (Monoisotopic): 400.2825

AlogP: 4.54

#Rotatable Bonds: 13

Polar Surface Area: 55.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: 0.78

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