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CAS 94113-47-0 3,3-dimethyl-1,5-dioxacycloundecane-6,11-dione molecular structure lightbox
CAS RN: 94113-47-0

3,3-dimethyl-1,5-dioxacycloundecane-6,11-dione

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250105 100mg In stock Shanghai Inquiry
Batchno.20251009 10mg In stock Shanghai Inquiry
Batchno.20250617 1mg In stock Shanghai Inquiry
Batchno.20250817 250mg In stock Shanghai Inquiry
Batchno.20251205 25mg In stock Shanghai Inquiry
Batchno.20250418 50mg In stock Shanghai Inquiry
Batchno.20250616 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS94113-47-0
  • Purity/Analytical Methods: >99.0%
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94113-47-0 / 3,3-dimethyl-1,5-dioxacycloundecane-6,11-dione

Standard CAS: 94113-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94113-47-0
Multi CAS
No
Molecular Formula
C11H18O4
Molecular Weight
214.260000
Exact Mass
214.120509
InChI
InChI=1S/C11H18O4/c1-11(2)7-14-9(12)5-3-4-6-10(13)15-8-11/h3-8H2,1-2H3
InChIKey
YXVYDRRQLYLXJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
H-bond acceptors
4
Molar refractivity
54.17
TPSA
52.6

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.6
Consensus LogP
1.58
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

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