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CAS 211801-79-5 4-Methylphenyl 2,3,4,6-tetra-O-acetyl-1-thio-α-D-mannopyranoside molecular structure lightbox
CAS RN: 211801-79-5

4-Methylphenyl 2,3,4,6-tetra-O-acetyl-1-thio-α-D-mannopyranoside

  • Product code: SSC-101178
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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 211801-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

211801-79-5 / [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

Standard CAS: 211801-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211801-79-5
Multi CAS
No
Molecular Formula
C21H26O9S
Molecular Weight
454.500000
Exact Mass
454.129754
SMILES
CC1=CC=C(C=C1)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20+,21-/m1/s1
InChIKey
XRFOIRMXQHXTRL-CRSSMBPESA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
10
Molar refractivity
108.99
TPSA
114.43

LogP / Solubility

WLOGP
2.17
MLOGP
1.94
XLogP3
3.3
Consensus LogP
2.47
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
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)
-3.95

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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