![CAS 1121764-50-8 S-5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis(2,4,6-triMethylphenyl)-[1,1′-Binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42676308.gif)
CAS RN: 1121764-50-8
S-5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis(2,4,6-triMethylphenyl)-[1,1′-Binaphthalene]-2,2′-diol
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250101 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1121764-50-8
- Purity/Analytical Methods: >99.0%
1121764-50-8 / 1-[2-hydroxy-3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
(R)-3,3'-Dimesityl-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol | (S)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(2,4,6-trimethylphenyl)-[1,1'-binaphthalene]-2,2'-diol | MFCD34789810
Basic Information
CAS
1121764-50-8
Multi CAS
No
Molecular Formula
C38H42O2
Molecular Weight
530.700000
Exact Mass
530.318481
SMILES
CC1=CC(=C(C(=C1)C)C2=C(C(=C3CCCCC3=C2)C4=C5CCCCC5=CC(=C4O)C6=C(C=C(C=C6C)C)C)O)C
InChI
InChI=1S/C38H42O2/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35(37(31)39)36-30-14-10-8-12-28(30)20-32(38(36)40)34-25(5)17-22(2)18-26(34)6/h15-20,39-40H,7-14H2,1-6H3
InChIKey
NPHWKRHCRVYRGC-UHFFFAOYSA-N
Synonyms
(R)-3,3'-Dimesityl-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol
(S)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(2,4,6-trimethylphenyl)-[1,1'-binaphthalene]-2,2'-diol
MFCD34789810
(R)-55'66'77'88'-Octahydro-33'-bis(246-trimethylphenyl)-[11'-binaphthalene]-22'-diol
(R)-5,5',6,6',7,7',8,8'-Octahydro-3,3'-bis(2,4,6-trimethylphenyl)-[1,1'-binaphthalene]-2,2'-diol
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
167.79
TPSA
40.46
LogP / Solubility
WLOGP
9.71
MLOGP
8.58
XLogP3
11
Consensus LogP
9.76
Log S (ESOL)
-9.49
Class (ESOL)
Insoluble
Log S (Ali)
-10.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.53
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)
0.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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