![CAS 301655-50-5 Tetramethyl 9′-ethoxy-5′,5′-dimethyl-5′,6′-dihydrospiro[1,3-dithiole-2,1′-thiopyrano[2,3-c]quinol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32690981(1).gif)
CAS RN: 301655-50-5
Tetramethyl 9′-ethoxy-5′,5′-dimethyl-5′,6′-dihydrospiro[1,3-dithiole-2,1′-thiopyrano[2,3-c]quinol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250704 | 500mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS301655-50-5
- Purity/Analytical Methods: >99.0%
301655-50-5 / tetramethyl 9'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
Basic Information
CAS
301655-50-5
Multi CAS
No
Molecular Formula
C26H27NO9S3
Molecular Weight
593.700000
Exact Mass
593.084795
InChI
InChI=1S/C26H27NO9S3/c1-8-36-12-9-10-14-13(11-12)15-20(25(2,3)27-14)37-17(22(29)33-5)16(21(28)32-4)26(15)38-18(23(30)34-6)19(39-26)24(31)35-7/h9-11,27H,8H2,1-7H3
InChIKey
JYBDTMJCZXDIGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
1
Molar refractivity
149.85
TPSA
126.46
LogP / Solubility
WLOGP
4.08
MLOGP
3.64
XLogP3
3.7
Consensus LogP
3.81
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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