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CAS 6736-86-3 (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol molecular structure lightbox
CAS RN: 6736-86-3

(2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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4 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS6736-86-3
  • Purity/Analytical Methods: >99.0%
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6736-86-3 / 2-[[5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 6736-86-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6736-86-3
Multi CAS
Yes
Molecular Formula
C15H24O10
Molecular Weight
364.340000
Exact Mass
364.136947
InChI
InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2
InChIKey
NYCXYIWXBJWWIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
76.89
TPSA
161.6

LogP / Solubility

WLOGP
-3.71
MLOGP
-3.25
XLogP3
-3.3
Consensus LogP
-3.42
Log S (ESOL)
0.5
Class (ESOL)
Highly soluble
Log S (Ali)
0.13
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.57
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)
-7.58

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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