CAS RN: 1496551-65-5
((2R,3R,4R)-3-(benzoyloxy)-4-chloro-4-Methyl-5-oxotetrahydrofuran-2-yl)Methyl benzoate
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.20260105 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1496551-65-5
- Purity/Analytical Methods: >99.0%
1496551-65-5 / [(2R,3R,4R)-3-benzoyloxy-4-chloro-4-methyl-5-oxooxolan-2-yl]methyl benzoate
Basic Information
CAS
1496551-65-5
Multi CAS
No
Molecular Formula
C20H17ClO6
Molecular Weight
388.800000
Exact Mass
388.071366
SMILES
C[C@]1([C@@H]([C@H](OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C20H17ClO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1
InChIKey
YWKLGXFCHYLFER-JXXFODFXSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
96.51
TPSA
78.9
LogP / Solubility
WLOGP
2.99
MLOGP
2.66
XLogP3
4
Consensus LogP
3.22
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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