![CAS 163726-72-5 1,3-Dioxolane-4,5-dimethanol, α4,α4,α5,α5-tetrakis[4-(1,1-dimethylethyl)phenyl]-2,2-dimethyl-, (4R,5R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/163726-72-5.gif)
CAS RN: 163726-72-5
1,3-Dioxolane-4,5-dimethanol, α4,α4,α5,α5-tetrakis[4-(1,1-dimethylethyl)phenyl]-2,2-dimethyl-, (4R,5R)-
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS163726-72-5
- Purity/Analytical Methods: >99.0%
163726-72-5 / [(4R,5R)-5-[bis(4-tert-butylphenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-tert-butylphenyl)methanol
Basic Information
CAS
163726-72-5
Multi CAS
No
Molecular Formula
C47H62O4
Molecular Weight
691.000000
Exact Mass
690.464810
SMILES
CC1(O[C@H]([C@@H](O1)C(C2=CC=C(C=C2)C(C)(C)C)(C3=CC=C(C=C3)C(C)(C)C)O)C(C4=CC=C(C=C4)C(C)(C)C)(C5=CC=C(C=C5)C(C)(C)C)O)C
InChI
InChI=1S/C47H62O4/c1-41(2,3)31-15-23-35(24-16-31)46(48,36-25-17-32(18-26-36)42(4,5)6)39-40(51-45(13,14)50-39)47(49,37-27-19-33(20-28-37)43(7,8)9)38-29-21-34(22-30-38)44(10,11)12/h15-30,39-40,48-49H,1-14H3/t39-,40-/m1/s1
InChIKey
KKUIAGRXROAATM-XRSDMRJBSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.49
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
210.39
TPSA
58.92
LogP / Solubility
WLOGP
10.57
MLOGP
9.36
XLogP3
11.9
Consensus LogP
10.61
Log S (ESOL)
-10.73
Class (ESOL)
Insoluble
Log S (Ali)
-12.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.64
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)
0.57
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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