![CAS 63090-99-3 1-Ethoxy-1,3-dihydro-4-hydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/63090-99-3.gif)
CAS RN: 63090-99-3
1-Ethoxy-1,3-dihydro-4-hydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carbaldehyde
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.20250208 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS63090-99-3
- Purity/Analytical Methods: >99.0%
63090-99-3 / 17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Basic Information
CAS
63090-99-3
Multi CAS
No
Molecular Formula
C21H18O9
Molecular Weight
414.400000
Exact Mass
414.095082
InChI
InChI=1S/C21H18O9/c1-5-27-21-14-13(20(25)30-21)15(23)9(3)16-18(14)28-17-10(7-22)11(26-4)6-8(2)12(17)19(24)29-16/h6-7,21,23H,5H2,1-4H3
InChIKey
MVXUYXFLAIPLJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
100.78
TPSA
117.59
LogP / Solubility
WLOGP
3.36
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.15
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86
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
3.5
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