(1R,2S,5R)-2-(hexylthio)-6,8-dioxabicyclo[3.2.1]octan-4-one

ID: ALA4513587

PubChem CID: 155538968

Max Phase: Preclinical

Molecular Formula: C12H20O3S

Molecular Weight: 244.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCS[C@H]1CC(=O)[C@@H]2OC[C@H]1O2

Standard InChI:  InChI=1S/C12H20O3S/c1-2-3-4-5-6-16-11-7-9(13)12-14-8-10(11)15-12/h10-12H,2-8H2,1H3/t10-,11+,12-/m1/s1

Standard InChI Key:  IZLHJUJCWXPPLN-GRYCIOLGSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   24.8758   -7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8758   -7.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5877   -8.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2998   -7.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2998   -7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5877   -6.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0137   -8.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0632   -6.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0299   -6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9966   -6.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1591   -6.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1618   -8.3554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4467   -7.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7328   -8.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3039   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5888   -7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8749   -8.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  5  8  1  0
  1  9  1  0
  9  8  1  0
  5 10  1  6
  1 11  1  6
  2 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513587

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.36

Molecular Weight (Monoisotopic): 244.1133

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 0.53

References

1. Giri GF, Danielli M, Marinelli RA, Spanevello RA..  (2016)  Cytotoxic effect of levoglucosenone and related derivatives against human hepatocarcinoma cell lines.,  26  (16): [PMID:27422336] [10.1016/j.bmcl.2016.07.007]

Source

Source(1):

• Scientific Literature