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CAS 3080-47-5 methyl (benzyl 2,3,4-tri-O-acetyl-β-D-glucopyranosid)uronate molecular structure lightbox
CAS RN: 3080-47-5

methyl (benzyl 2,3,4-tri-O-acetyl-β-D-glucopyranosid)uronate

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Batchno.20250527 500mg Out of stock 8-10 business days Inquiry
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3080-47-5 / methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxane-2-carboxylate

Benzyl |A-D-Glucopyranosiduronic Acid Methyl Ester Triacetate | Benzyl b-D-Glucopyranosiduronic Acid Methyl Ester Triacetate | methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxane-2-carboxylate

Standard CAS: 3080-47-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3080-47-5
Multi CAS
Yes
Molecular Formula
C20H24O10
Molecular Weight
424.400000
Exact Mass
424.136947
SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OCC2=CC=CC=C2)C(=O)OC)OC(=O)C
InChI
InChI=1S/C20H24O10/c1-11(21)27-15-16(28-12(2)22)18(29-13(3)23)20(30-17(15)19(24)25-4)26-10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3/t15-,16-,17-,18+,20+/m0/s1
InChIKey
IQZIUMCUDYOPQO-KVIJGQROSA-N
Synonyms
Benzyl |A-D-Glucopyranosiduronic Acid Methyl Ester Triacetate Benzyl b-D-Glucopyranosiduronic Acid Methyl Ester Triacetate methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxane-2-carboxylate Phenylmethyl ?-D-Glucopyranosiduronic Acid Methyl Ester Triacetate; Benzyl 2,3,4-tri-O-acetyl ?-D-Glucopyranosiduronic Acid Methyl Ester Benzyl beta-D-Glucopyranosiduronic Acid Methyl Ester

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
10
Molar refractivity
98.57
TPSA
123.66

LogP / Solubility

WLOGP
0.9
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.97
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-4.67

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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