4'-hydroxy-6'-methoxy-2-methyl-3',4-dioxo-3'H-spiro[cyclohexa[2,5]diene-1,1'-isobenzofuran]-5-yl acetate

ID: ALA5273798

Chembl Id: CHEMBL5273798

Max Phase: Preclinical

Molecular Formula: C17H14O7

Molecular Weight: 330.29

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1)C1(C=C(OC(C)=O)C(=O)C=C1C)OC2=O

Standard InChI:  InChI=1S/C17H14O7/c1-8-4-12(19)14(23-9(2)18)7-17(8)11-5-10(22-3)6-13(20)15(11)16(21)24-17/h4-7,20H,1-3H3

Standard InChI Key:  CBPBPEKVTIEYJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273798

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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: 330.29

Molecular Weight (Monoisotopic): 330.0740

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 99.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.43

CX Basic pKa: ┄

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: 1.62

References

1. Chen C, He L..  (2020)  Advances in research of spirodienone and its derivatives: Biological activities and synthesis methods.,  203  [PMID:32698113] [10.1016/j.ejmech.2020.112577]

Source

Source(1):

• Scientific Literature