![CAS 1254276-84-0 (Z)-[2-{(3R,4R,5R)-3,5-bis(tert-butyldimethylsilanyloxy)-2-methylene-4-(3-(tert-butyldiphenylsilanyloxy)propoxy)cyclohexylidene}ethyl]diphenylphosphine oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1254276-84-0.gif)
CAS RN: 1254276-84-0
(Z)-[2-{(3R,4R,5R)-3,5-bis(tert-butyldimethylsilanyloxy)-2-methylene-4-(3-(tert-butyldiphenylsilanyloxy)propoxy)cyclohexylidene}ethyl]diphenylphosphine oxide
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.20250126 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1254276-84-0
- Purity/Analytical Methods: >99.0%
1254276-84-0 / 3-[(1R,2R,4Z,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-diphenylphosphorylethylidene)-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-diphenylsilane
Basic Information
CAS
1254276-84-0
Multi CAS
No
Molecular Formula
C52H75O5PSi3
Molecular Weight
895.400000
Exact Mass
894.465992
SMILES
CC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C/CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)/C(=C)[C@H]([C@@H]1OCCCO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C52H75O5PSi3/c1-41-42(36-39-58(53,43-28-19-15-20-29-43)44-30-21-16-22-31-44)40-47(56-59(11,12)50(2,3)4)49(48(41)57-60(13,14)51(5,6)7)54-37-27-38-55-61(52(8,9)10,45-32-23-17-24-33-45)46-34-25-18-26-35-46/h15-26,28-36,47-49H,1,27,37-40H2,2-14H3/b42-36-/t47-,48-,49-/m1/s1
InChIKey
ZMORZUUWDXVEOG-BUKGRURPSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
24
Fraction Csp3
0.46
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
268.54
TPSA
53.99
LogP / Solubility
WLOGP
12.02
MLOGP
10.66
XLogP3
12.02
Consensus LogP
11.57
Log S (ESOL)
-12.2
Class (ESOL)
Insoluble
Log S (Ali)
-15.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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