CAS RN: 185622-63-3
4H-Cyclopenta-1,3-dioxol-4-ol, 3a,6a-dihydro-2,2-dimethyl-, (3aS,4S,6aR)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251222 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS185622-63-3
- Purity/Analytical Methods: >99.0%
185622-63-3 / (3aS,4S,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
Basic Information
CAS
185622-63-3
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
SMILES
CC1(O[C@@H]2C=C[C@@H]([C@@H]2O1)O)C
InChI
InChI=1S/C8H12O3/c1-8(2)10-6-4-3-5(9)7(6)11-8/h3-7,9H,1-2H3/t5-,6+,7-/m0/s1
InChIKey
FXOFSGSXPYHEMV-XVMARJQXSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.97
TPSA
38.69
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
0.1
Consensus LogP
0.31
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
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)
-3.36
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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