CAS RN: 1015698-14-2
trans-2,3-Dihydro-3-ethoxyeuparin
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260214 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS1015698-14-2
- Purity/Analytical Methods: >99.0%
1015698-14-2 / 1-[(2R,3S)-3-ethoxy-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
trans-2,3-Dihydro-3-ethoxyeuparin | 1-[(2R,3S)-3-ethoxy-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone | orb1681554
Basic Information
CAS
1015698-14-2
Multi CAS
Yes
Molecular Formula
C15H18O4
Molecular Weight
262.300000
Exact Mass
262.120509
SMILES
CCO[C@@H]1[C@H](OC2=CC(=C(C=C12)C(=O)C)O)C(=C)C
InChI
InChI=1S/C15H18O4/c1-5-18-15-11-6-10(9(4)16)12(17)7-13(11)19-14(15)8(2)3/h6-7,14-15,17H,2,5H2,1,3-4H3/t14-,15+/m1/s1
InChIKey
QNJYTQXDJVGVND-CABCVRRESA-N
Synonyms
trans-2,3-Dihydro-3-ethoxyeuparin
1-[(2R,3S)-3-ethoxy-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
orb1681554
DTXSID401119244
AKOS040762439
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.71
TPSA
55.76
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
2.9
Consensus LogP
2.86
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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