![CAS 121980-44-7 methyl (3R)-3-{[(tert-butyl)(dimethyl)silyl]oxy}hex-5-enoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/121980-44-7.gif)
CAS RN: 121980-44-7
methyl (3R)-3-{[(tert-butyl)(dimethyl)silyl]oxy}hex-5-enoate
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.20260524 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS121980-44-7
- Purity/Analytical Methods: >99.0%
121980-44-7 / methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
Basic Information
CAS
121980-44-7
Multi CAS
No
Molecular Formula
C13H26O3Si
Molecular Weight
258.430000
Exact Mass
258.165121
SMILES
CC(C)(C)[Si](C)(C)O[C@H](CC=C)CC(=O)OC
InChI
InChI=1S/C13H26O3Si/c1-8-9-11(10-12(14)15-5)16-17(6,7)13(2,3)4/h8,11H,1,9-10H2,2-7H3/t11-/m1/s1
InChIKey
HLAIGQGXQXPMGT-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
73.52
TPSA
35.53
LogP / Solubility
WLOGP
3.52
MLOGP
3.1
XLogP3
3.52
Consensus LogP
3.38
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly 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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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