![CAS 1006686-08-3 ethyl 8-forMyl-1,4-dioxaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1006686-08-3.gif)
CAS RN: 1006686-08-3
ethyl 8-forMyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1006686-08-3
- Purity/Analytical Methods: >99.0%
1006686-08-3 / ethyl 8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
ethyl 8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate | MFCD22989187 | 1,4-Dioxaspiro[4.5]decane-8-carboxylic acid, 8-formyl-, ethyl ester
Basic Information
CAS
1006686-08-3
Multi CAS
No
Molecular Formula
C12H18O5
Molecular Weight
242.270000
Exact Mass
242.115424
SMILES
CCOC(=O)C1(CCC2(CC1)OCCO2)C=O
InChI
InChI=1S/C12H18O5/c1-2-15-10(14)11(9-13)3-5-12(6-4-11)16-7-8-17-12/h9H,2-8H2,1H3
InChIKey
MKIVRVCORBPIQI-UHFFFAOYSA-N
Synonyms
ethyl 8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
MFCD22989187
1,4-Dioxaspiro[4.5]decane-8-carboxylic acid, 8-formyl-, ethyl ester
Ethyl8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SCHEMBL14341367
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
58.23
TPSA
61.83
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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