2-pentadecyltetrahydrofuran

ID: ALA2269825

PubChem CID: 10708072

Max Phase: Preclinical

Molecular Formula: C19H38O

Molecular Weight: 282.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC1CCCO1

Standard InChI:  InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h19H,2-18H2,1H3

Standard InChI Key:  OVFWCWILPCXXDR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   27.4985  -13.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8298  -14.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1653  -13.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4179  -13.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2459  -13.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8298  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1192  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4043  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6936  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9787  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2639  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5491  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8384  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1235  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4087  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6980  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9832  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5576  -15.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8427  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269825

   2-PENTADECYLTETRAHYDROFURAN

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: 282.51

Molecular Weight (Monoisotopic): 282.2923

AlogP: 6.65

#Rotatable Bonds: 14

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.32

Np Likeness Score: 0.25

References

1. Rodriguez-Saona C, Maynard DF, Phillips S, Trumble JT..  (2000)  Avocadofurans and their tetrahydrofuran analogues: comparison of growth inhibitory and insecticidal activity.,  48  (8): [PMID:10956163] [10.1021/jf9910638]

Source

Source(1):

• Scientific Literature