![CAS 1378825-86-5 3-Methyl-3-(2-oxopropyl)-2,4,7-trioxabicyclo[3.3.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m1978-jpgcontextbwfzdgvyfhjvb3r8mze4mzf8aw1hz2uvanblz3xomtmvagy0lzg5mze0otm4mdyxmtavtte5nzguanbnfdbkmze1mgu3nzrlytg5nwe0yzmwmjmyowrmzmm1zdu1oda3yjlhyzvimjmzmmrhztuyzwvhndrkmtjhnzu2m2q.jpeg)
CAS RN: 1378825-86-5
3-Methyl-3-(2-oxopropyl)-2,4,7-trioxabicyclo[3.3.0]octane
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-047579
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥93%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥93% | 0 Out of Stock | Hong Kong | Inquiry |
1378825-86-5 / 1-(2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)propan-2-one
Basic Information
CAS
1378825-86-5
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
SMILES
CC(=O)CC1(OC2COCC2O1)C
InChI
InChI=1S/C9H14O4/c1-6(10)3-9(2)12-7-4-11-5-8(7)13-9/h7-8H,3-5H2,1-2H3
InChIKey
RGYHEPWCPQAJSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.27
TPSA
44.76
LogP / Solubility
WLOGP
0.5
MLOGP
0.43
XLogP3
-0.5
Consensus LogP
0.14
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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