![CAS 1352810-33-3 (R)-2,2′,3,3′-Tetrahydro-6,6′-bis(4-nitrophenyl)-1,1′-spirobi[1H-indene]-7,7′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352810-33-3.gif)
CAS RN: 1352810-33-3
(R)-2,2′,3,3′-Tetrahydro-6,6′-bis(4-nitrophenyl)-1,1′-spirobi[1H-indene]-7,7′-diol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260402 | 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1352810-33-3
- Purity/Analytical Methods: >99.0%
1352810-33-3 / 5,5'-bis(4-nitrophenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
Basic Information
CAS
1352810-33-3
Multi CAS
No
Molecular Formula
C29H22N2O6
Molecular Weight
494.500000
Exact Mass
494.147786
SMILES
C1CC2(CCC3=C2C(=C(C=C3)C4=CC=C(C=C4)[N+](=O)[O-])O)C5=C1C=CC(=C5O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C29H22N2O6/c32-27-23(17-1-7-21(8-2-17)30(34)35)11-5-19-13-15-29(25(19)27)16-14-20-6-12-24(28(33)26(20)29)18-3-9-22(10-4-18)31(36)37/h1-12,32-33H,13-16H2
InChIKey
HXUINVQVJUNONW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
137.82
TPSA
126.74
LogP / Solubility
WLOGP
6.43
MLOGP
5.69
XLogP3
7
Consensus LogP
6.37
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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