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CAS 774597-73-8 Methyl 2-((1R,3R,4”S,5R,5’S,7R)-Dispiro[adamantane-2,3′-[1,2,4]trioxolane-5′,1”-cyclohexan]-4”-yl)acetate molecular structure lightbox
CAS RN: 774597-73-8

Methyl 2-((1R,3R,4”S,5R,5’S,7R)-Dispiro[adamantane-2,3′-[1,2,4]trioxolane-5′,1”-cyclohexan]-4”-yl)acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS774597-73-8
  • Purity/Analytical Methods: >99.0%
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774597-73-8 / Methyl 2-((1R,3R,4”S,5R,5’S,7R)-Dispiro[adamantane-2,3′-[1,2,4]trioxolane-5′,1”-cyclohexan]-4”-yl)acetate

Standard CAS: 774597-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
774597-73-8
Multi CAS
No
Molecular Formula
C19H28O5
Molecular Weight
336.400000
Exact Mass
336.193674
InChI
InChI=1S/C19H28O5/c1-21-17(20)11-12-2-4-18(5-3-12)22-19(24-23-18)15-7-13-6-14(9-15)10-16(19)8-13/h12-16H,2-11H2,1H3
InChIKey
XJYXXRULRXAGEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.95
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
84.35
TPSA
53.99

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
3.3
Consensus LogP
3.34
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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