2-(Heptadecyl)tetrahydrofuran

ID: ALA2269827

PubChem CID: 10566968

Max Phase: Preclinical

Molecular Formula: C21H42O

Molecular Weight: 310.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC1CCCO1

Standard InChI:  InChI=1S/C21H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h21H,2-20H2,1H3

Standard InChI Key:  CNGVJXXKZPSHSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   30.1340  -20.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4695  -20.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8009  -20.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0576  -19.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8814  -19.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4695  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7547  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0400  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3293  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6145  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8996  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1890  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7594  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0487  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3339  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6191  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9085  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1937  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4830  -21.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7682  -22.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534  -21.7650    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
 20 21  1  0
 21 22  1  0
  2  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269827

   2-(HEPTADECYL)TETRAHYDROFURAN

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: 310.57

Molecular Weight (Monoisotopic): 310.3236

AlogP: 7.43

#Rotatable Bonds: 16

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: 8.14

CX LogD: 8.14

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.27

Np Likeness Score: 0.23

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