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CAS 126882-53-9 [(2R,3R)-4-(3,5-Dimethoxy-4-hydroxyphenyl)-3-(hydroxymethyl)-2-(3,5-dimethoxy-4-hydroxybenzyl)butyl]β-D-xylopyranoside molecular structure lightbox
CAS RN: 126882-53-9

[(2R,3R)-4-(3,5-Dimethoxy-4-hydroxyphenyl)-3-(hydroxymethyl)-2-(3,5-dimethoxy-4-hydroxybenzyl)butyl]β-D-xylopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126882-53-9
  • Purity/Analytical Methods: >99.0%
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126882-53-9 / 2-[4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol

Standard CAS: 126882-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126882-53-9
Multi CAS
No
Molecular Formula
C27H38O12
Molecular Weight
554.600000
Exact Mass
554.236327
SMILES
COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)COC3C(C(C(CO3)O)O)O
InChI
InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3
InChIKey
UTPBCUCEDIRSFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
6
Molar refractivity
137.61
TPSA
176.76

LogP / Solubility

WLOGP
0.6
MLOGP
0.57
XLogP3
0.9
Consensus LogP
0.69
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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