![CAS 129277-03-8 3-Buten-2-one,4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-, (3E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129277-03-8.gif)
CAS RN: 129277-03-8
3-Buten-2-one,4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-, (3E)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250427 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS129277-03-8
- Purity/Analytical Methods: >99.0%
129277-03-8 / (E)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
Basic Information
CAS
129277-03-8
Multi CAS
No
Molecular Formula
C13H22O3
Molecular Weight
226.310000
Exact Mass
226.156895
SMILES
C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)O
InChI
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m1/s1
InChIKey
CWLKAPCFJXJCEO-SGEPYOGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.96
TPSA
57.53
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.2
Consensus LogP
1.45
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.91
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
3
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![CAS 129280-22-4 Benzonitrile, 4-[2-(4,4-dimethyl-2-oxo-3-oxazolidinyl)-4-thiazolyl]-Methanesulfonamide, N-[4-[1-hydroxy-2-[[(1,2,3,4-tetrahydro-1-oxo-2-naphthalenyl)methyl]amino]ethyl]phenyl]-, hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129280-22-4.gif)
