CAS RN: 126239-78-9
3-(4-Hydroxyphenyl)propenoic acid (2S)-3-acetoxy-1-(β-D-glucopyranosyloxy)propan-2-yl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250909 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS126239-78-9
- Purity/Analytical Methods: >99.0%
126239-78-9 / [(2R)-1-acetyloxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
126239-78-9
Multi CAS
No
Molecular Formula
C20H26O11
Molecular Weight
442.400000
Exact Mass
442.147512
SMILES
CC(=O)OC[C@@H](CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C20H26O11/c1-11(22)28-9-14(30-16(24)7-4-12-2-5-13(23)6-3-12)10-29-20-19(27)18(26)17(25)15(8-21)31-20/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-/m0/s1
InChIKey
CPSJADJRZYHWCV-BRUXLGTASA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
5
Molar refractivity
103.37
TPSA
172.21
LogP / Solubility
WLOGP
-1.3
MLOGP
-1.12
XLogP3
-0.5
Consensus LogP
-0.97
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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