![CAS 35943-38-5 (S)-6-[2-(β-D-Glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,2,5,7-tetramethyl-1H-inden-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/35943-38-5.gif)
CAS RN: 35943-38-5
(S)-6-[2-(β-D-Glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,2,5,7-tetramethyl-1H-inden-1-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS35943-38-5
- Purity/Analytical Methods: >99.0%
35943-38-5 / (3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
Basic Information
CAS
35943-38-5
Multi CAS
Yes
Molecular Formula
C21H30O8
Molecular Weight
410.500000
Exact Mass
410.194068
InChI
InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1
InChIKey
TUGWHBZURNWRDG-LNZAMEHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
102.41
TPSA
136.68
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.05
XLogP3
0.2
Consensus LogP
0.02
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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