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CAS 700877-55-0 β-D-Glucopyranoside, (8Z)-8-decene-4,6-diyn-1-yl molecular structure lightbox
CAS RN: 700877-55-0

β-D-Glucopyranoside, (8Z)-8-decene-4,6-diyn-1-yl

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2 package records0 with current stock1 grade group
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Batchno.20250718 1mg Out of stock Inquiry
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  • Product code: starshine_CAS700877-55-0
  • Purity/Analytical Methods: >99.0%
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700877-55-0 / (2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 700877-55-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
700877-55-0
Multi CAS
Yes
Molecular Formula
C16H22O6
Molecular Weight
310.340000
Exact Mass
310.141638
InChI
InChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,12-20H,8-11H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m1/s1
InChIKey
QIFYDSMWESCVBZ-JNDSXIQISA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
79.32
TPSA
99.38

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.72
XLogP3
0.4
Consensus LogP
-0.38
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-5.21

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
5

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