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CAS 100858-27-3 tert-Butyl-{3-[2-(diphenyl-phosphinoyl)-ethylidene]-4-methylene-cyclohexyloxy}-dimethyl-silane molecular structure lightbox
CAS RN: 100858-27-3

tert-Butyl-{3-[2-(diphenyl-phosphinoyl)-ethylidene]-4-methylene-cyclohexyloxy}-dimethyl-silane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100858-27-3
  • Purity/Analytical Methods: >99.0%
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100858-27-3 / tert-butyl-[(1S,3Z)-3-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane

(S,Z)-(2-(5-((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethyl)diphenylphosphine oxide | MFCD10574883 | Phosphine oxide, [(2Z)-2-[(5S)-5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylenecyclohexylidene]ethyl]diphenyl-

Standard CAS: 100858-27-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100858-27-3
Multi CAS
Yes
Molecular Formula
C27H37O2PSi
Molecular Weight
452.600000
Exact Mass
452.230044
SMILES
CC(C)(C)[Si](C)(C)O[C@H]1CCC(=C)/C(=C\CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)/C1
InChI
InChI=1S/C27H37O2PSi/c1-22-17-18-24(29-31(5,6)27(2,3)4)21-23(22)19-20-30(28,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,19,24H,1,17-18,20-21H2,2-6H3/b23-19-/t24-/m0/s1
InChIKey
OFSDSMTXHBTJEI-GUHCFGCBSA-N
Synonyms
(S,Z)-(2-(5-((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethyl)diphenylphosphine oxide MFCD10574883 Phosphine oxide, [(2Z)-2-[(5S)-5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylenecyclohexylidene]ethyl]diphenyl- tert-Butyl-{3-[2-(diphenyl-phosphinoyl)-ethylidene]-4-methylene-cyclohexyloxy}-dimethyl-silane tert-butyl-[(1S,3Z)-3-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
137.77
TPSA
26.3

LogP / Solubility

WLOGP
7.06
MLOGP
6.24
XLogP3
7.06
Consensus LogP
6.79
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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