CAS RN: 2749-28-2
2-O-Acetyltutin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260515 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS2749-28-2
- Purity/Analytical Methods: >99.0%
2749-28-2 / (2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl) acetate
Basic Information
CAS
2749-28-2
Multi CAS
No
Molecular Formula
C17H20O7
Molecular Weight
336.300000
Exact Mass
336.120903
SMILES
CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)OC(=O)C
InChI
InChI=1S/C17H20O7/c1-6(2)8-9-14(19)23-10(8)11(22-7(3)18)15(4)16(5-21-16)12-13(24-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3
InChIKey
UUEQFDNPPWQXQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.76
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
77.63
TPSA
97.89
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.02
XLogP3
0.1
Consensus LogP
0.01
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-4.81
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
10
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