![CAS 59653-37-1 2,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/59653-37-1.gif)
CAS RN: 59653-37-1
2,5-Methano-4H,5H-pyrano[2,3-d]-1,3- dioxin-6-carboxylic acid,4a,8a-dihydro-4-methyl-,methyl ester,(2R,4S,4aS,5S,8aR)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250216 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS59653-37-1
- Purity/Analytical Methods: >99.0%
59653-37-1 / methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
Basic Information
CAS
59653-37-1
Multi CAS
Yes
Molecular Formula
C11H14O5
Molecular Weight
226.230000
Exact Mass
226.084124
InChI
InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3
InChIKey
QGBCGMGBGAHJIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
51.99
TPSA
53.99
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
0.8
Consensus LogP
0.77
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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