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CAS 64776-96-1 (6E)-3,7-Dimethyl-8-(β-D-glucopyranosyloxy)-1,6-octadiene-3-ol molecular structure lightbox
CAS RN: 64776-96-1

(6E)-3,7-Dimethyl-8-(β-D-glucopyranosyloxy)-1,6-octadiene-3-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250603 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS64776-96-1
  • Purity/Analytical Methods: >99.0%
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64776-96-1 / (2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 64776-96-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64776-96-1
Multi CAS
Yes
Molecular Formula
C16H28O7
Molecular Weight
332.390000
Exact Mass
332.183503
InChI
InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16+/m1/s1
InChIKey
WEHZDNHJZBEGME-PAHMEIBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
5
Molar refractivity
83.53
TPSA
119.61

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.45
XLogP3
-0.3
Consensus LogP
-0.43
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-5.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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