![CAS 126724-95-6 (1R,8S)-1α-(3-Furanyl)-6,7,8,9-tetrahydro-8α-[(2,5-dihydro-2-oxofuran)-3-yl]naphtho[1,2-c]furan-3(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126724-95-6.gif)
CAS RN: 126724-95-6
(1R,8S)-1α-(3-Furanyl)-6,7,8,9-tetrahydro-8α-[(2,5-dihydro-2-oxofuran)-3-yl]naphtho[1,2-c]furan-3(1H)-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS126724-95-6
- Purity/Analytical Methods: >99.0%
126724-95-6 / (1R,8S)-1-(furan-3-yl)-8-(5-oxo-2H-furan-4-yl)-6,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one
Basic Information
CAS
126724-95-6
Multi CAS
No
Molecular Formula
C20H16O5
Molecular Weight
336.300000
Exact Mass
336.099774
SMILES
C1CC2=C(C[C@H]1C3=CCOC3=O)C4=C(C=C2)C(=O)O[C@H]4C5=COC=C5
InChI
InChI=1S/C20H16O5/c21-19-14(6-8-24-19)12-2-1-11-3-4-15-17(16(11)9-12)18(25-20(15)22)13-5-7-23-10-13/h3-7,10,12,18H,1-2,8-9H2/t12-,18-/m0/s1
InChIKey
GBTJKEKFEUNDHY-SGTLLEGYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
86.97
TPSA
65.74
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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