CAS RN: 118584-19-3
“7-(6’R-hydroxy-3′,7′-dimethylocta-2′,7′-dienyloxy)coumarin”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250726 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS118584-19-3
- Purity/Analytical Methods: >99.0%
118584-19-3 / 7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one
7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one | CHEMBL4162879 | 7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one
Basic Information
CAS
118584-19-3
Multi CAS
Yes
Molecular Formula
C19H22O4
Molecular Weight
314.400000
Exact Mass
314.151809
SMILES
CC(=C)[C@@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O
InChI
InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+/t17-/m1/s1
InChIKey
OWAQHJLCKMIPKB-IDKBZEPQSA-N
Synonyms
7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one
CHEMBL4162879
7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one
Compound NP-019332
CHEBI:174283
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.79
TPSA
59.67
LogP / Solubility
WLOGP
3.84
MLOGP
3.39
XLogP3
4.3
Consensus LogP
3.84
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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