(E)-6-methyl-8-(2,6,6-trimethylcyclohex-1-enyl)oct-5-en-2-one

ID: ALA465567

Chembl Id: CHEMBL465567

PubChem CID: 5363699

Max Phase: Preclinical

Molecular Formula: C18H30O

Molecular Weight: 262.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C

Standard InChI:  InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+

Standard InChI Key:  JJTXQCMHUFFVOF-RIYZIHGNSA-N

Alternative Forms

1. Parent:

   

   ALA465567

   5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

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: 262.44

Molecular Weight (Monoisotopic): 262.2297

AlogP: 5.61

#Rotatable Bonds: 6

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: 2.33

References

1. Sperry S, Valeriote FA, Corbett TH, Crews P..  (1998)  Isolation and cytotoxic evaluation of marine sponge-derived norterpene peroxides.,  61  (2): [PMID:9514009] [10.1021/np970467w]

Source

Source(1):

• Scientific Literature