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CAS 139356-37-9 2-((3R,5R)-3,5-bis(tert-butyldiMethylsilyloxy)cyclohexylidene)ethanol molecular structure lightbox
CAS RN: 139356-37-9

2-((3R,5R)-3,5-bis(tert-butyldiMethylsilyloxy)cyclohexylidene)ethanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS139356-37-9
  • Purity/Analytical Methods: >99.0%
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139356-37-9 / 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethanol

Standard CAS: 139356-37-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139356-37-9
Multi CAS
No
Molecular Formula
C20H42O3Si2
Molecular Weight
386.700000
Exact Mass
386.267248
SMILES
CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CC(=CCO)C1)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C20H42O3Si2/c1-19(2,3)24(7,8)22-17-13-16(11-12-21)14-18(15-17)23-25(9,10)20(4,5)6/h11,17-18,21H,12-15H2,1-10H3/t17-,18-/m1/s1
InChIKey
YDSSQNPZARKZPC-QZTJIDSGSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.9
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
113.16
TPSA
38.69

LogP / Solubility

WLOGP
5.87
MLOGP
5.19
XLogP3
5.87
Consensus LogP
5.64
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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