(3R,3aR,6R,6aR)-3,6-bis(4-hydroxy-3,5-dimethoxyphenyl)tetrahydrofuro[3,4-c]furan-1,4-dione

ID: ALA4879152

PubChem CID: 11155045

Max Phase: Preclinical

Molecular Formula: C22H22O10

Molecular Weight: 446.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2OC(=O)[C@@H]3[C@H]2C(=O)O[C@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O

Standard InChI:  InChI=1S/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3/t15-,16-,19+,20+/m1/s1

Standard InChI Key:  SOYZXRMXOYGADU-YKCBXCCJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879152

   (1R,3aR,4R,6aR)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione

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: 446.41

Molecular Weight (Monoisotopic): 446.1213

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 1.79

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: 0.73

References

1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

Source

Source(1):

• Scientific Literature