![CAS 1258276-31-1 (1S)-2,2′,3,3′-tetrahydro-6,6′-bis[2,4,6-tris(1-Methylethyl)phenyl]-1,1′-Spirobi[1H-indene]-7,7′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258276-31-1.gif)
CAS RN: 1258276-31-1
(1S)-2,2′,3,3′-tetrahydro-6,6′-bis[2,4,6-tris(1-Methylethyl)phenyl]-1,1′-Spirobi[1H-indene]-7,7′-diol
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1258276-31-1
- Purity/Analytical Methods: >99.0%
1258276-31-1 / 5,5'-bis[2,4,6-tri(propan-2-yl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
Basic Information
CAS
1258276-31-1
Multi CAS
No
Molecular Formula
C47H60O2
Molecular Weight
657.000000
Exact Mass
656.459331
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C3=C(CCC34CCC5=C4C(=C(C=C5)C6=C(C=C(C=C6C(C)C)C(C)C)C(C)C)O)C=C2)O)C(C)C
InChI
InChI=1S/C47H60O2/c1-25(2)33-21-37(27(5)6)41(38(22-33)28(7)8)35-15-13-31-17-19-47(43(31)45(35)48)20-18-32-14-16-36(46(49)44(32)47)42-39(29(9)10)23-34(26(3)4)24-40(42)30(11)12/h13-16,21-30,48-49H,17-20H2,1-12H3
InChIKey
BXOOAOGUWWXUAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
24
Fraction Csp3
0.49
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
209.04
TPSA
40.46
LogP / Solubility
WLOGP
13.35
MLOGP
11.8
XLogP3
14.1
Consensus LogP
13.08
Log S (ESOL)
-12.16
Class (ESOL)
Insoluble
Log S (Ali)
-14.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.97
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)
2.75
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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