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CAS 39698-00-5 1,2,4,6-Tetra-O-acetyl-3-O-allyl-β-D-glucopyranose molecular structure lightbox
CAS RN: 39698-00-5

1,2,4,6-Tetra-O-acetyl-3-O-allyl-β-D-glucopyranose

  • Product code: SSC-147405
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 39698-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

39698-00-5 / [(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-prop-2-enoxyoxan-2-yl]methyl acetate

Standard CAS: 39698-00-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39698-00-5
Multi CAS
Yes
Molecular Formula
C17H24O10
Molecular Weight
388.400000
Exact Mass
388.136947
InChI
InChI=1S/C17H24O10/c1-6-7-22-15-14(24-10(3)19)13(8-23-9(2)18)27-17(26-12(5)21)16(15)25-11(4)20/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
InChIKey
OIMJIPHVXXKVLL-NQNKBUKLSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.65
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
88.11
TPSA
123.66

LogP / Solubility

WLOGP
0.27
MLOGP
0.26
XLogP3
1.2
Consensus LogP
0.58
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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