![CAS 1258327-01-3 (1S)-6,6′-bis[3,5-bis(trifluoroMethyl)phenyl]-2,2′,3,3′-tetrahydro-1,1′-Spirobi[1H-indene]-7,7′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258327-01-3.gif)
CAS RN: 1258327-01-3
(1S)-6,6′-bis[3,5-bis(trifluoroMethyl)phenyl]-2,2′,3,3′-tetrahydro-1,1′-Spirobi[1H-indene]-7,7′-diol
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251202 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1258327-01-3
- Purity/Analytical Methods: >99.0%
1258327-01-3 / 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
Basic Information
CAS
1258327-01-3
Multi CAS
No
Molecular Formula
C33H20F12O2
Molecular Weight
676.500000
Exact Mass
676.127168
SMILES
C1CC2(CCC3=C2C(=C(C=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)O)C5=C1C=CC(=C5O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C33H20F12O2/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29(25(15)27(23)46)8-6-16-2-4-24(28(47)26(16)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14,46-47H,5-8H2
InChIKey
FTEQZGBBSPOTTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
144.52
TPSA
40.46
LogP / Solubility
WLOGP
10.69
MLOGP
9.46
XLogP3
10.9
Consensus LogP
10.35
Log S (ESOL)
-11.01
Class (ESOL)
Insoluble
Log S (Ali)
-12.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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