![CAS 1159280-52-0 3-oxaspiro[5.5]undec-7-en-9-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1159280-52-0.gif)
CAS RN: 1159280-52-0
3-oxaspiro[5.5]undec-7-en-9-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260122 | 10mg / 50mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1159280-52-0
- Purity/Analytical Methods: >99.0%
1159280-52-0 / 3-oxaspiro[5.5]undec-10-en-9-one
3-oxaspiro[5.5]undec-7-en-9-one | 3-oxaspiro[5.5]undec-10-en-9-one | SCHEMBL3728133
Basic Information
CAS
1159280-52-0
Multi CAS
No
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
SMILES
C1CC2(CCOCC2)C=CC1=O
InChI
InChI=1S/C10H14O2/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h1,3H,2,4-8H2
InChIKey
SWFLJBVLNHOYOI-UHFFFAOYSA-N
Synonyms
3-oxaspiro[5.5]undec-7-en-9-one
3-oxaspiro[5.5]undec-10-en-9-one
SCHEMBL3728133
DTXSID60738973
SWFLJBVLNHOYOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.7
H-bond acceptors
2
Molar refractivity
45.87
TPSA
26.3
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
1
Consensus LogP
1.4
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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