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CAS 1820-84-4 .beta.-D-Fructofuranoside, ethyl molecular structure lightbox
CAS RN: 1820-84-4

.beta.-D-Fructofuranoside, ethyl

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  • Product code: starshine_CAS1820-84-4
  • Purity/Analytical Methods: >99.0%
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1820-84-4 / (2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol

Standard CAS: 1820-84-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820-84-4
Multi CAS
No
Molecular Formula
C8H16O6
Molecular Weight
208.210000
Exact Mass
208.094688
SMILES
CCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
InChI
InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKey
KQQFKZUGBOQKLW-OOJXKGFFSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
45.42
TPSA
99.38

LogP / Solubility

WLOGP
-2.18
MLOGP
-1.91
XLogP3
-1.2
Consensus LogP
-1.76
Log S (ESOL)
0.5
Class (ESOL)
Highly soluble
Log S (Ali)
0.3
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.31
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)
-5.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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