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CAS 137809-97-3 “2,3-Di(3′,4′-Methylenedioxybenzyl)-2-buten-4-olide” molecular structure lightbox
CAS RN: 137809-97-3

“2,3-Di(3′,4′-Methylenedioxybenzyl)-2-buten-4-olide”

Product Availability

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 5mg Out of stock 30 business days Inquiry
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Batchno.20260314 5mg Out of stock Inquiry
  • Product code: starshine_CAS137809-97-3
  • Purity/Analytical Methods: >99.0%
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137809-97-3 / 3,4-bis(1,3-benzodioxol-5-ylmethyl)-2H-furan-5-one

Standard CAS: 137809-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137809-97-3
Multi CAS
No
Molecular Formula
C20H16O6
Molecular Weight
352.300000
Exact Mass
352.094688
SMILES
C1C(=C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2
InChIKey
DQUXXEYAJDQQTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
90.52
TPSA
63.22

LogP / Solubility

WLOGP
2.78
MLOGP
2.47
XLogP3
3.2
Consensus LogP
2.82
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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