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CAS 81522-68-1 PHOSPHINE OXIDE, [2-[3,5-BIS [[(1,1-DIMETHYLETHYL) DIMETHYLSILY]OXY]-2-METHYLENECYCLOHEXYLIDENE]ETHYL]DIPHENYL-,[3S-(1Z,3A,5B0)] molecular structure lightbox
CAS RN: 81522-68-1

PHOSPHINE OXIDE, [2-[3,5-BIS [[(1,1-DIMETHYLETHYL) DIMETHYLSILY]OXY]-2-METHYLENECYCLOHEXYLIDENE]ETHYL]DIPHENYL-,[3S-(1Z,3A,5B0)]

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260619 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS81522-68-1
  • Purity/Analytical Methods: >99.0%
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81522-68-1 / tert-butyl-[(1R,3S,5E)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane

Standard CAS: 81522-68-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81522-68-1
Multi CAS
Yes
Molecular Formula
C33H51O3PSi2
Molecular Weight
582.900000
Exact Mass
582.311436
InChI
InChI=1S/C33H51O3PSi2/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7/h12-22,28,31H,1,23-25H2,2-11H3/b27-22-/t28-,31+/m1/s1
InChIKey
MDDUHVRJJAFRAU-YZNNVMRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
175.22
TPSA
35.53

LogP / Solubility

WLOGP
9.06
MLOGP
8.02
XLogP3
9.06
Consensus LogP
8.71
Log S (ESOL)
-8.86
Class (ESOL)
Insoluble
Log S (Ali)
-10.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.93
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)
0.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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