![CAS 125675-09-4 4-[2-[(1S,2R,4aS,7S,8aR)-4a-[(Acetyloxy)methyl]-1,2,3,4,4a,7,8,8a-octahydro-7-hydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-naphthalenyl]ethyl]-2(5H)-furanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/125675-09-4.gif)
CAS RN: 125675-09-4
4-[2-[(1S,2R,4aS,7S,8aR)-4a-[(Acetyloxy)methyl]-1,2,3,4,4a,7,8,8a-octahydro-7-hydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-naphthalenyl]ethyl]-2(5H)-furanone
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260405 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS125675-09-4
- Purity/Analytical Methods: >99.0%
125675-09-4 / [(2S,4aS,7R,8S,8aR)-2-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl acetate
Basic Information
CAS
125675-09-4
Multi CAS
No
Molecular Formula
C22H32O6
Molecular Weight
392.500000
Exact Mass
392.219889
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C[C@@H](C=C2CO)O)COC(=O)C
InChI
InChI=1S/C22H32O6/c1-14-4-7-22(13-28-15(2)24)17(11-23)9-18(25)10-19(22)21(14,3)6-5-16-8-20(26)27-12-16/h8-9,14,18-19,23,25H,4-7,10-13H2,1-3H3/t14-,18-,19-,21+,22-/m1/s1
InChIKey
XXSSNTKMBVTREV-DDHROXKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
103.13
TPSA
93.06
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
1.7
Consensus LogP
2.16
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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