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CAS 116141-68-5 5,5-DIMETHYL-1,3-DIOXANE-2-ETHANOL molecular structure lightbox
CAS RN: 116141-68-5

5,5-DIMETHYL-1,3-DIOXANE-2-ETHANOL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116141-68-5
  • Purity/Analytical Methods: >99.0%
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116141-68-5 / 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethanol

5,5-Dimethyl-1,3-dioxane-2-ethanol | DTXSID40400606 | RefChem:298323

Standard CAS: 116141-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116141-68-5
Multi CAS
No
Molecular Formula
C8H16O3
Molecular Weight
160.210000
Exact Mass
160.109944
SMILES
CC1(COC(OC1)CCO)C
InChI
InChI=1S/C8H16O3/c1-8(2)5-10-7(3-4-9)11-6-8/h7,9H,3-6H2,1-2H3
InChIKey
HYGOOWUTSBFURW-UHFFFAOYSA-N
Synonyms
5,5-Dimethyl-1,3-dioxane-2-ethanol DTXSID40400606 RefChem:298323 DTXCID40351462 HYGOOWUTSBFURW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.18
TPSA
38.69

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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