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CAS 1197214-47-3 (1S)-5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis[2,4,6-tris(1-Methylethyl)phenyl]-[1,1′-Binaphthalene]-2,2′-diol molecular structure lightbox
CAS RN: 1197214-47-3

(1S)-5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis[2,4,6-tris(1-Methylethyl)phenyl]-[1,1′-Binaphthalene]-2,2′-diol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 10mg / 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1197214-47-3
  • Purity/Analytical Methods: >99.0%
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1197214-47-3 / 1-[2-hydroxy-3-[2,4,6-tri(propan-2-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[2,4,6-tri(propan-2-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(1S)-5,5',6,6',7,7',8,8'-octahydro-3,3'-bis[2,4,6-tris(1-Methylethyl)phenyl]-[1,1'-Binaphthalene]-2,2'-diol | (1R)-5,5',6,6',7,7',8,8'-octahydro-3,3'-bis[2,4,6-tris(1-Methylethyl)phenyl]-[1,1'-Binaphthalene]-2,2'-diol | SCHEMBL1523966

Standard CAS: 1197214-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197214-47-3
Multi CAS
No
Molecular Formula
C50H66O2
Molecular Weight
699.100000
Exact Mass
698.506281
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C(=C3CCCCC3=C2)C4=C5CCCCC5=CC(=C4O)C6=C(C=C(C=C6C(C)C)C(C)C)C(C)C)O)C(C)C
InChI
InChI=1S/C50H66O2/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47(49(43)51)48-38-20-16-14-18-34(38)22-44(50(48)52)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h21-32,51-52H,13-20H2,1-12H3
InChIKey
DQHUFASTYWHBGA-UHFFFAOYSA-N
Synonyms
(1S)-5,5',6,6',7,7',8,8'-octahydro-3,3'-bis[2,4,6-tris(1-Methylethyl)phenyl]-[1,1'-Binaphthalene]-2,2'-diol (1R)-5,5',6,6',7,7',8,8'-octahydro-3,3'-bis[2,4,6-tris(1-Methylethyl)phenyl]-[1,1'-Binaphthalene]-2,2'-diol SCHEMBL1523966 CS-0086922 CS-0086953

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
223.9
TPSA
40.46

LogP / Solubility

WLOGP
14.6
MLOGP
12.91
XLogP3
15.6
Consensus LogP
14.37
Log S (ESOL)
-13.12
Class (ESOL)
Insoluble
Log S (Ali)
-15.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.4
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)
3.38

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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