![CAS 62133-72-6 [(1S)-1β,4aβ,5,7aβ-Tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl]β-D-glucopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/62133-72-6.gif)
CAS RN: 62133-72-6
[(1S)-1β,4aβ,5,7aβ-Tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl]β-D-glucopyranoside
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS62133-72-6
- Purity/Analytical Methods: >99.0%
62133-72-6 / (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
62133-72-6
Multi CAS
Yes
Molecular Formula
C15H22O8
Molecular Weight
330.330000
Exact Mass
330.131468
InChI
InChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9+,10+,11+,12-,13+,14-,15-/m0/s1
InChIKey
FCHJZJFIDNMNBS-DNRYLMBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
75.63
TPSA
128.84
LogP / Solubility
WLOGP
-1.77
MLOGP
-1.54
XLogP3
-1.9
Consensus LogP
-1.74
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very 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)
-5.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5
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