![CAS 698999-19-8 (3aR,6R,6aR)-6-ethenyl-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/698999-19-8.gif)
CAS RN: 698999-19-8
(3aR,6R,6aR)-6-ethenyl-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-one
- Product code: SSC-179660
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
698999-19-8 / (3aR,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
Basic Information
CAS
698999-19-8
Multi CAS
Yes
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c1-4-6-5-7(11)9-8(6)12-10(2,3)13-9/h4,6,8-9H,1,5H2,2-3H3/t6-,8+,9-/m0/s1
InChIKey
ACIYIFAXEVPMOB-ZQARSLAVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.14
TPSA
35.53
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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