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

ID: ALA2333716

Chembl Id: CHEMBL2333716

PubChem CID: 71720667

Max Phase: Preclinical

Molecular Formula: C18H32O6

Molecular Weight: 344.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-19-11-13-14-15(21-12-20-14)16-17(22-13)24-18(2,3)23-16/h13-17H,4-12H2,1-3H3/t13-,14+,15+,16-,17-/m1/s1

Standard InChI Key:  KEAUDKVYTCBGSS-DRRXZNNHSA-N

Alternative Forms

1. Parent:

   

   ALA2333716

   (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(octoxymethyl)-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: 344.45

Molecular Weight (Monoisotopic): 344.2199

AlogP: 2.98

#Rotatable Bonds: 9

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: 3.74

CX LogD: 3.74

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: 0.91

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