3-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2,2-dimethyl-3H-benzo[g]benzofuran-4,5-dione

ID: ALA5184425

PubChem CID: 71525254

Max Phase: Preclinical

Molecular Formula: C23H26O8

Molecular Weight: 430.45

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](COC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)[C@H]2OC(C)(C)O[C@@H]12

Standard InChI:  InChI=1S/C23H26O8/c1-22(2)20(14-16(25)15(24)11-8-6-7-9-12(11)17(14)29-22)27-10-13-18-19(21(26-5)28-13)31-23(3,4)30-18/h6-9,13,18-21H,10H2,1-5H3/t13-,18-,19-,20?,21-/m1/s1

Standard InChI Key:  AMDWNEOUUQNSLQ-HDWZVLIESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5184425

   3-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.45

Molecular Weight (Monoisotopic): 430.1628

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: 1.54

References

1. Gong Q, Hu J, Wang P, Li X, Zhang X..  (2021)  A comprehensive review on β-lapachone: Mechanisms, structural modifications, and therapeutic potentials.,  210  [PMID:33158575] [10.1016/j.ejmech.2020.112962]

Source

Source(1):

• Scientific Literature