![CAS 889101-41-1 (2R,3R,4aR)-2,3,4,4a-Tetrahydro-2,3,7-trihydroxy-9-Methoxy-4a-Methyl-6H-dibenzo[b,d]pyran-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/889101-41-1.gif)
CAS RN: 889101-41-1
(2R,3R,4aR)-2,3,4,4a-Tetrahydro-2,3,7-trihydroxy-9-Methoxy-4a-Methyl-6H-dibenzo[b,d]pyran-6-one
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.20250323 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS889101-41-1
- Purity/Analytical Methods: >99.0%
889101-41-1 / 2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
Basic Information
CAS
889101-41-1
Multi CAS
Yes
Molecular Formula
C15H16O6
Molecular Weight
292.280000
Exact Mass
292.094688
InChI
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3
InChIKey
MMHTXEATDNFMMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
73.09
TPSA
96.22
LogP / Solubility
WLOGP
0.84
MLOGP
0.75
XLogP3
0.7
Consensus LogP
0.76
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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