![CAS 68711-40-0 (3S,4S)-3-Hexyl-4-[(S)-2-hydroxytridecyl]-2-oxetanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/68711-40-0.gif)
CAS RN: 68711-40-0
(3S,4S)-3-Hexyl-4-[(S)-2-hydroxytridecyl]-2-oxetanone
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.20251017 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS68711-40-0
- Purity/Analytical Methods: >99.0%
68711-40-0 / (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one
Basic Information
CAS
68711-40-0
Multi CAS
Yes
Molecular Formula
C22H42O3
Molecular Weight
354.600000
Exact Mass
354.313395
InChI
InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20-,21-/m0/s1
InChIKey
RSOUWOFYULUWNE-ACRUOGEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.95
Rotatable bonds
17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.6
TPSA
46.53
LogP / Solubility
WLOGP
6.17
MLOGP
5.45
XLogP3
8.3
Consensus LogP
6.64
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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