![CAS 26115-01-5 6ALPHA, 7ALPHA-EPOXY-2-OXABICYCLO[3.3.0]OCTAN-3-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/26115-01-5.gif)
CAS RN: 26115-01-5
6ALPHA, 7ALPHA-EPOXY-2-OXABICYCLO[3.3.0]OCTAN-3-ONE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS26115-01-5
- Purity/Analytical Methods: >99.0%
26115-01-5 / 3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
Basic Information
CAS
26115-01-5
Multi CAS
No
Molecular Formula
C7H8O3
Molecular Weight
140.140000
Exact Mass
140.047344
SMILES
C1C2C(CC(=O)O2)C3C1O3
InChI
InChI=1S/C7H8O3/c8-6-1-3-4(9-6)2-5-7(3)10-5/h3-5,7H,1-2H2
InChIKey
MUIDESAARNCREM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
3
Molar refractivity
31.26
TPSA
38.83
LogP / Solubility
WLOGP
0.09
MLOGP
0.07
Consensus LogP
0.05
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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