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CAS 114853-29-1 2-Propenyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)–D-glucopyranoside molecular structure lightbox
CAS RN: 114853-29-1

2-Propenyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)–D-glucopyranoside

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Batchno.20260204 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114853-29-1
  • Purity/Analytical Methods: >99.0%
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114853-29-1 / 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione

Allyl 2-deoxy-2-phthalimido-b-D-glucopyranoside | beta-D-Glucopyranoside, 2-propen-1-yl 2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- | MFCD18642987

Standard CAS: 114853-29-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114853-29-1
Multi CAS
Yes
Molecular Formula
C17H19NO7
Molecular Weight
349.300000
Exact Mass
349.116152
SMILES
C=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H19NO7/c1-2-7-24-17-12(14(21)13(20)11(8-19)25-17)18-15(22)9-5-3-4-6-10(9)16(18)23/h2-6,11-14,17,19-21H,1,7-8H2/t11-,12-,13-,14-,17-/m1/s1
InChIKey
ZPZAUIIISMQKHG-CVXDVXMKSA-N
Synonyms
Allyl 2-deoxy-2-phthalimido-b-D-glucopyranoside beta-D-Glucopyranoside, 2-propen-1-yl 2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- MFCD18642987 Allyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- beta -D-glucopyranoside 2-[(2R,3R,4R,5S,6R)-2-allyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]isoindoline-1,3-dione

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
84.64
TPSA
116.53

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.6
XLogP3
-0.1
Consensus LogP
-0.47
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.35

Drug-likeness / Medicinal Chemistry

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

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