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CAS 10227-17-5 3,6-Di-O-acetyl-5-Deoxy-5-S-acetyl-1,2-O-isopropylidene-a-D-glucofuranose molecular structure lightbox
CAS RN: 10227-17-5

3,6-Di-O-acetyl-5-Deoxy-5-S-acetyl-1,2-O-isopropylidene-a-D-glucofuranose

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  • Product code: starshine_CAS10227-17-5
  • Purity/Analytical Methods: >99.0%
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10227-17-5 / [2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate

3,6-Di-O-acetyl-5-Deoxy-5-S-acetyl-1,2-O-isopropylidene-a-D-glucofuranose | [2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate | C15H22O8S

Standard CAS: 10227-17-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10227-17-5
Multi CAS
Yes
Molecular Formula
C15H22O8S
Molecular Weight
362.400000
Exact Mass
362.103539
SMILES
CC(=O)OCC([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC(=O)C)SC(=O)C
InChI
InChI=1S/C15H22O8S/c1-7(16)19-6-10(24-9(3)18)11-12(20-8(2)17)13-14(21-11)23-15(4,5)22-13/h10-14H,6H2,1-5H3/t10?,11-,12+,13-,14-/m1/s1
InChIKey
GCYIJZBDQYYVLT-ZLMOABSSSA-N
Synonyms
3,6-Di-O-acetyl-5-Deoxy-5-S-acetyl-1,2-O-isopropylidene-a-D-glucofuranose [2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate C15H22O8S DTXSID60452809 3,6-Di-O-acetyl-5-S-acetyl-5-deoxy-1,2-O-isopropylidene-|A-D-glucofuranose

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
82.95
TPSA
97.36

LogP / Solubility

WLOGP
1.01
MLOGP
0.9
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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