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CAS 117087-17-9 5-((Benzyloxy)Methyl)-2,2-Dimethyl-1,3-Dioxane(WXC00780) molecular structure lightbox
CAS RN: 117087-17-9

5-((Benzyloxy)Methyl)-2,2-Dimethyl-1,3-Dioxane(WXC00780)

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Batchno.20250822 100mg Out of stock Inquiry
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  • Product code: starshine_CAS117087-17-9
  • Purity/Analytical Methods: >99.0%
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117087-17-9 / 2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxane

5-((Benzyloxy)methyl)-2,2-dimethyl-1,3-dioxane | 1,3-Dioxane, 2,2-dimethyl-5-[(phenylmethoxy)methyl]- | 2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxane

Standard CAS: 117087-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117087-17-9
Multi CAS
No
Molecular Formula
C14H20O3
Molecular Weight
236.310000
Exact Mass
236.141245
SMILES
CC1(OCC(CO1)COCC2=CC=CC=C2)C
InChI
InChI=1S/C14H20O3/c1-14(2)16-10-13(11-17-14)9-15-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKey
YGIKXAGSKRRXED-UHFFFAOYSA-N
Synonyms
5-((Benzyloxy)methyl)-2,2-dimethyl-1,3-dioxane 1,3-Dioxane, 2,2-dimethyl-5-[(phenylmethoxy)methyl]- 2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxane 5-[(benzyloxy)methyl]-2,2-dimethyl-1,3-dioxane SCHEMBL1862005

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
65.57
TPSA
27.69

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2
Consensus LogP
2.3
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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