5-(2,2-Dimethyl-[1,3]dioxolan-4-yl)-3,4-dimethoxy-5H-furan-2-one

ID: ALA50385

Cas Number: 7233-17-2

PubChem CID: 5249145

Max Phase: Preclinical

Molecular Formula: C11H16O6

Molecular Weight: 244.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=C(OC)C(C2COC(C)(C)O2)OC1=O

Standard InChI:  InChI=1S/C11H16O6/c1-11(2)15-5-6(17-11)7-8(13-3)9(14-4)10(12)16-7/h6-7H,5H2,1-4H3

Standard InChI Key:  WYLJAFOQULODLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.3750   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -2.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -4.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  3  1  0
  7  6  1  0
  8  7  1  0
  9 10  1  0
 10  6  1  0
 11  4  2  0
 12  1  1  0
 13  2  1  0
 14  8  1  0
 15  8  1  0
 16 12  1  0
 17 13  1  0
  5  3  1  0
  8  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA50385

   2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dimethoxy-2H-furan-5-one

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: 244.24

Molecular Weight (Monoisotopic): 244.0947

AlogP: 0.57

#Rotatable Bonds: 3

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.57

CX Basic pKa: ┄

CX LogP: 0.01

CX LogD: 0.01

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 2.09

References

1. Abell AD, Ratcliffe MJ, Gerrard J..  (1998)  Ascorbic acid-based inhibitors of alpha-amylases.,  8  (13): [PMID:9873419] [10.1016/s0960-894x(98)00298-4]

Source

Source(1):

• Scientific Literature