![CAS 204254-92-2 (3R,4R,5R)-3-(1-Ethylpropoxy)-4-hydroxy-5-[(Methylsulfonyl)oxy]-1-cyclohexene-1-carboxylic Acid Ethyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/204254-92-2.gif)
CAS RN: 204254-92-2
(3R,4R,5R)-3-(1-Ethylpropoxy)-4-hydroxy-5-[(Methylsulfonyl)oxy]-1-cyclohexene-1-carboxylic Acid Ethyl Ester
- Product code: SSC-096079
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
204254-92-2 / ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
Basic Information
CAS
204254-92-2
Multi CAS
No
Molecular Formula
C15H26O7S
Molecular Weight
350.400000
Exact Mass
350.139924
SMILES
CCC(CC)O[C@@H]1C=C(C[C@H]([C@@H]1O)OS(=O)(=O)C)C(=O)OCC
InChI
InChI=1S/C15H26O7S/c1-5-11(6-2)21-12-8-10(15(17)20-7-3)9-13(14(12)16)22-23(4,18)19/h8,11-14,16H,5-7,9H2,1-4H3/t12-,13-,14-/m1/s1
InChIKey
XZBIOECQKNRLEH-MGPQQGTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.8
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
84.3
TPSA
99.13
LogP / Solubility
WLOGP
1.16
MLOGP
1.04
XLogP3
1.5
Consensus LogP
1.23
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03
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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