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CAS 183953-29-9 Benzyl 2,3-Di-O-benzyl-4,6-O-benzylidene-β-D-glucopyranoside molecular structure lightbox
CAS RN: 183953-29-9

Benzyl 2,3-Di-O-benzyl-4,6-O-benzylidene-β-D-glucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250610 1g Out of stock 30 business days Inquiry
  • Product code: ICTB4170
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183953-29-9 / (6S,7R,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

Standard CAS: 183953-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183953-29-9
Multi CAS
No
Molecular Formula
C34H34O6
Molecular Weight
538.600000
Exact Mass
538.235539
SMILES
C1C2[C@@H](C([C@H]([C@H](O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(O1)C6=CC=CC=C6
InChI
InChI=1S/C34H34O6/c1-5-13-25(14-6-1)21-35-31-30-29(24-38-33(40-30)28-19-11-4-12-20-28)39-34(37-23-27-17-9-3-10-18-27)32(31)36-22-26-15-7-2-8-16-26/h1-20,29-34H,21-24H2/t29?,30-,31?,32+,33?,34-/m0/s1
InChIKey
GQMVOFUMWKGWCK-FRCWTYOGSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
149.94
TPSA
55.38

LogP / Solubility

WLOGP
6.21
MLOGP
5.51
XLogP3
5.4
Consensus LogP
5.71
Log S (ESOL)
-6.88
Class (ESOL)
Insoluble
Log S (Ali)
-8.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
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)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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