![CAS 474944-36-0 7-[(3R)-3-[[(1,1-diMethylethyl)diMethylsilyl]oxy]-5-oxo-1-cyclopenten-1-yl]-(5Z)-Heptenoic acid-1-Methylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/474944-36-0.gif)
CAS RN: 474944-36-0
7-[(3R)-3-[[(1,1-diMethylethyl)diMethylsilyl]oxy]-5-oxo-1-cyclopenten-1-yl]-(5Z)-Heptenoic acid-1-Methylethyl ester
- Product code: SSC-154449
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: 0.1g
- Available purity: >98%
- 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 |
|---|---|---|---|---|
| 0.1g | >98% | 0 Out of Stock | Shanghai | Inquiry |
474944-36-0 / propan-2-yl (Z)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
Basic Information
CAS
474944-36-0
Multi CAS
Yes
Molecular Formula
C21H36O4Si
Molecular Weight
380.600000
Exact Mass
380.238286
InChI
InChI=1S/C21H36O4Si/c1-16(2)24-20(23)13-11-9-8-10-12-17-14-18(15-19(17)22)25-26(6,7)21(3,4)5/h8,10,14,16,18H,9,11-13,15H2,1-7H3/b10-8-/t18-/m0/s1
InChIKey
SECORWWIPDMVOT-IZTUGPKFSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.71
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
108.61
TPSA
52.6
LogP / Solubility
WLOGP
5.34
MLOGP
4.72
XLogP3
5.34
Consensus LogP
5.13
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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