![CAS 2097133-36-1 methyl 8-methoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2097133-36-1.png)
CAS RN: 2097133-36-1
methyl 8-methoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
- Product code: SSC-099509
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 5g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2097133-36-1 / methyl 8-methoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
2097133-36-1
Multi CAS
No
Molecular Formula
C11H18O5
Molecular Weight
230.260000
Exact Mass
230.115424
SMILES
COC(=O)C1(CCC2(CC1)OCCO2)OC
InChI
InChI=1S/C11H18O5/c1-13-9(12)10(14-2)3-5-11(6-4-10)15-7-8-16-11/h3-8H2,1-2H3
InChIKey
PZRINZISIIAKCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
54.86
TPSA
53.99
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.5
Consensus LogP
0.71
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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