CAS RN: 1205537-80-9
(R)-3,3′-bis(4-tert-butylphenyl)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250503 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1205537-80-9
- Purity/Analytical Methods: >99.0%
1205537-80-9 / 3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
(S)-3,3'-Bis(4-(tert-butyl)phenyl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol | (R)-3,3'-Bis(4-(tert-butyl)phenyl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol | 3,3'-Bis(4-tert-butylphenyl)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthalene-2,2'-diol
Basic Information
CAS
1205537-80-9
Multi CAS
No
Molecular Formula
C40H46O2
Molecular Weight
558.800000
Exact Mass
558.349781
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=C(C(=C3CCCCC3=C2)C4=C5CCCCC5=CC(=C4O)C6=CC=C(C=C6)C(C)(C)C)O
InChI
InChI=1S/C40H46O2/c1-39(2,3)29-19-15-25(16-20-29)33-23-27-11-7-9-13-31(27)35(37(33)41)36-32-14-10-8-12-28(32)24-34(38(36)42)26-17-21-30(22-18-26)40(4,5)6/h15-24,41-42H,7-14H2,1-6H3
InChIKey
IQGHFQRJCGFATR-UHFFFAOYSA-N
Synonyms
(S)-3,3'-Bis(4-(tert-butyl)phenyl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol
(R)-3,3'-Bis(4-(tert-butyl)phenyl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol
3,3'-Bis(4-tert-butylphenyl)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthalene-2,2'-diol
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
(R)-3,3'-Bis[4-tert-butylphenyl]-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
176.76
TPSA
40.46
LogP / Solubility
WLOGP
10.45
MLOGP
9.24
XLogP3
12.2
Consensus LogP
10.63
Log S (ESOL)
-10.11
Class (ESOL)
Insoluble
Log S (Ali)
-11.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.33
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)
1.29
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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