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CAS 122741-44-0 2,3,4,6-Tetra-O-benzyl-D-glucopyranosyl Fluoride molecular structure lightbox
CAS RN: 122741-44-0

2,3,4,6-Tetra-O-benzyl-D-glucopyranosyl Fluoride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 100mg In stock Shanghai Inquiry
  • Product code: ICTT1971
  • Purity/Analytical Methods: >96.0%(HPLC)
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122741-44-0 / (3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

Standard CAS: 122741-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122741-44-0
Multi CAS
No
Molecular Formula
C34H35FO5
Molecular Weight
542.600000
Exact Mass
542.246852
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H](C(O2)F)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C34H35FO5/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2/t30-,31-,32+,33-,34?/m1/s1
InChIKey
QNXIKNZDQVSBCO-BKJHVTENSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
13
H-bond acceptors
5
Molar refractivity
150.92
TPSA
46.15

LogP / Solubility

WLOGP
6.65
MLOGP
5.9
XLogP3
6
Consensus LogP
6.18
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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