![CAS 53716-82-8 (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53716-82-8.gif)
CAS RN: 53716-82-8
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS53716-82-8
- Purity/Analytical Methods: >99.0%
53716-82-8 / (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one
Basic Information
CAS
53716-82-8
Multi CAS
Yes
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
InChI
InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2/t4-,6+/m0/s1
InChIKey
WHIRALQRTSITMI-UJURSFKZSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
3
Molar refractivity
28.85
TPSA
35.53
LogP / Solubility
WLOGP
0.09
MLOGP
0.07
XLogP3
-0.2
Consensus LogP
-0.01
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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