![CAS 1298086-18-6 (1R,2S,3S,4R,5S)-1-(acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyltriacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1298086-18-6.gif)
CAS RN: 1298086-18-6
(1R,2S,3S,4R,5S)-1-(acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyltriacetate
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.20260324 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1298086-18-6
- Purity/Analytical Methods: >99.0%
1298086-18-6 / [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
Basic Information
CAS
1298086-18-6
Multi CAS
No
Molecular Formula
C30H33ClO11
Molecular Weight
605.000000
Exact Mass
604.171140
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
InChI
InChI=1S/C30H33ClO11/c1-6-36-24-10-7-21(8-11-24)13-22-14-23(9-12-25(22)31)30-28(41-20(5)35)26(39-18(3)33)27(40-19(4)34)29(42-30,16-38-30)15-37-17(2)32/h7-12,14,26-28H,6,13,15-16H2,1-5H3/t26-,27-,28+,29-,30-/m0/s1
InChIKey
LFZVLROKLDGLRV-KTBGKDHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
10
H-bond acceptors
11
Molar refractivity
146.61
TPSA
132.89
LogP / Solubility
WLOGP
3.64
MLOGP
3.25
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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