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CAS 57430-03-2 (2S)-2α-(1,3-Benzodioxole-5-yl)-3β-methyl-5α-methoxy-5-allyl-2,3,5,6-tetrahydrobenzofuran-6-one molecular structure lightbox
CAS RN: 57430-03-2

(2S)-2α-(1,3-Benzodioxole-5-yl)-3β-methyl-5α-methoxy-5-allyl-2,3,5,6-tetrahydrobenzofuran-6-one

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Batchno.20250205 5mg Out of stock Inquiry
  • Product code: starshine_CAS57430-03-2
  • Purity/Analytical Methods: >99.0%
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57430-03-2 / 2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one

Standard CAS: 57430-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57430-03-2
Multi CAS
Yes
Molecular Formula
C20H20O5
Molecular Weight
340.400000
Exact Mass
340.131074
InChI
InChI=1S/C20H20O5/c1-4-7-20(22-3)10-14-12(2)19(25-16(14)9-18(20)21)13-5-6-15-17(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19-,20-/m0/s1
InChIKey
HCKMSYACKQLOPY-OUWQEXSBSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
91.28
TPSA
53.99

LogP / Solubility

WLOGP
3.48
MLOGP
3.08
XLogP3
2.9
Consensus LogP
3.15
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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