CAS RN: 104953-08-4
Ethyl b-D-ribo-hex-3-ulopyranoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS104953-08-4
- Purity/Analytical Methods: >99.0%
104953-08-4 / (2R,3S,5R,6R)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
Ethyl B-D-Ribo-Hex-3-Ulopyranoside | Ethyl beta-D-ribo-hex-3-ulopyranoside | (2R,3S,5R,6R)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
Basic Information
CAS
104953-08-4
Multi CAS
Yes
Molecular Formula
C8H14O6
Molecular Weight
206.190000
Exact Mass
206.079038
SMILES
CCO[C@H]1[C@@H](C(=O)[C@@H]([C@H](O1)CO)O)O
InChI
InChI=1S/C8H14O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-5,7-10,12H,2-3H2,1H3/t4-,5-,7-,8-/m1/s1
InChIKey
SRQUBKZEXFGSOP-SJNFNFGESA-N
Synonyms
Ethyl B-D-Ribo-Hex-3-Ulopyranoside
Ethyl beta-D-ribo-hex-3-ulopyranoside
(2R,3S,5R,6R)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
Ethyl |A-D-ribo-hexopyranosid-3-ulose
orb1684090
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
44.39
TPSA
96.22
LogP / Solubility
WLOGP
-1.97
MLOGP
-1.73
XLogP3
-1.3
Consensus LogP
-1.67
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
0.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.27
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)
-5.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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