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CAS 39686-94-7 1,2,4,6-TETRA-O-ACETYL-3-O-BENZYL-BETA-D-GLUCOPYRANOSE molecular structure lightbox
CAS RN: 39686-94-7

1,2,4,6-TETRA-O-ACETYL-3-O-BENZYL-BETA-D-GLUCOPYRANOSE

  • Product code: SSC-147393
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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: 25g
  • 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 39686-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

39686-94-7 / (3,5,6-triacetyloxy-4-phenylmethoxyoxan-2-yl)methyl acetate

Standard CAS: 39686-94-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39686-94-7
Multi CAS
Yes
Molecular Formula
C21H26O10
Molecular Weight
438.400000
Exact Mass
438.152597
InChI
InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(27-10-16-8-6-5-7-9-16)20(29-14(3)24)21(31-17)30-15(4)25/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKey
SJPSXDYBIIGRQJ-YMQHIKHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
103.19
TPSA
123.66

LogP / Solubility

WLOGP
1.29
MLOGP
1.16
XLogP3
2.1
Consensus LogP
1.52
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-4.48

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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