(3a-alpha,8a-alpha)-8beta-Hydroxy-3-methyleneoctahydro-2H-cyclohepta[b]furan-2-one

ID: ALA468249

Chembl Id: CHEMBL468249

PubChem CID: 23247964

Max Phase: Preclinical

Molecular Formula: C10H14O3

Molecular Weight: 182.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@@H](O)CCCC[C@@H]12

Standard InChI:  InChI=1S/C10H14O3/c1-6-7-4-2-3-5-8(11)9(7)13-10(6)12/h7-9,11H,1-5H2/t7-,8-,9+/m0/s1

Standard InChI Key:  HEYHHISWHHFTGB-XHNCKOQMSA-N

Alternative Forms

1. Parent:

   

   ALA468249

   (3aS,8S,8aR)-8-hydroxy-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-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: 182.22

Molecular Weight (Monoisotopic): 182.0943

AlogP: 1.02

#Rotatable Bonds: ┄

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.45

Np Likeness Score: 2.81

References

1. Higuchi Y, Shimoma F, Ando M..  (2003)  Synthetic method and biological activities of cis-fused alpha-methylene gamma-lactones.,  66  (6): [PMID:12828467] [10.1021/np020586y]

Source

Source(1):

• Scientific Literature