![CAS 24394-14-7 (2Z,4E)-3-Methyl-5-[(1S)-1β-hydroxy-2,6-dimethyl-6β,2β-(epoxymethano)-4-oxocyclohexane-1-yl]-2,4-pentadienoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/24394-14-7.gif)
CAS RN: 24394-14-7
(2Z,4E)-3-Methyl-5-[(1S)-1β-hydroxy-2,6-dimethyl-6β,2β-(epoxymethano)-4-oxocyclohexane-1-yl]-2,4-pentadienoic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS24394-14-7
- Purity/Analytical Methods: >99.0%
24394-14-7 / 5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
Basic Information
CAS
24394-14-7
Multi CAS
No
Molecular Formula
C15H20O5
Molecular Weight
280.320000
Exact Mass
280.131074
SMILES
CC(=CC(=O)O)C=C[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
InChI
InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1
InChIKey
IZGYIFFQBZWOLJ-UUZREKTLSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.19
TPSA
83.83
LogP / Solubility
WLOGP
1.46
MLOGP
1.3
XLogP3
0.5
Consensus LogP
1.09
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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