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CAS 83015-88-7 1,6-Dioxaspiro[4.5]decan-2-methal molecular structure lightbox
CAS RN: 83015-88-7

1,6-Dioxaspiro[4.5]decan-2-methal

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  • Product code: starshine_CAS83015-88-7
  • Purity/Analytical Methods: >99.0%
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83015-88-7 / 1,10-dioxaspiro[4.5]decan-2-ylmethanol

Standard CAS: 83015-88-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83015-88-7
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c10-7-8-3-5-9(12-8)4-1-2-6-11-9/h8,10H,1-7H2
InChIKey
IFLBNNFVGHJPRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.73
TPSA
38.69

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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