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CAS 147118-35-2 Methyl (3R)-3-(tert-butyldimethylsilyloxy)-5-oxo-6-triphenylphosphoranylidenehexanoate molecular structure lightbox
CAS RN: 147118-35-2

Methyl (3R)-3-(tert-butyldimethylsilyloxy)-5-oxo-6-triphenylphosphoranylidenehexanoate

  • Product code: SSC-057936
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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: 10g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 147118-35-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Shanghai Inquiry

147118-35-2 / methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-lambda5-phosphanylidene)hexanoate

Standard CAS: 147118-35-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147118-35-2
Multi CAS
No
Molecular Formula
C31H39O4PSi
Molecular Weight
534.700000
Exact Mass
534.235523
SMILES
CC(C)(C)[Si](C)(C)O[C@H](CC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)OC
InChI
InChI=1S/C31H39O4PSi/c1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24,26H,22-23H2,1-6H3/t26-/m1/s1
InChIKey
LKFANOWXMJEZDI-AREMUKBSSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
159.54
TPSA
52.6

LogP / Solubility

WLOGP
5.7
MLOGP
5.05
XLogP3
5.7
Consensus LogP
5.48
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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