![CAS 20486-27-5 [(1S)-1,4a,5,6,7,7aα-Hexahydro-4aα,5β-dihydroxy-7-methyl-6α,7α-epoxycyclopenta[c]pyran-1α-yl]β-D-glucopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20486-27-5.gif)
CAS RN: 20486-27-5
[(1S)-1,4a,5,6,7,7aα-Hexahydro-4aα,5β-dihydroxy-7-methyl-6α,7α-epoxycyclopenta[c]pyran-1α-yl]β-D-glucopyranoside
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS20486-27-5
- Purity/Analytical Methods: >99.0%
20486-27-5 / (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
20486-27-5
Multi CAS
No
Molecular Formula
C15H22O10
Molecular Weight
362.330000
Exact Mass
362.121297
SMILES
C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+,12+,13+,14-,15+/m1/s1
InChIKey
UBAIOTDKPLIEDD-NTRJNKTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
76.59
TPSA
161.6
LogP / Solubility
WLOGP
-3.45
MLOGP
-3.01
XLogP3
-3.2
Consensus LogP
-3.22
Log S (ESOL)
0.28
Class (ESOL)
Highly soluble
Log S (Ali)
-0.04
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.49
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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