![CAS 55481-87-3 (+)-9-(3-Ethoxy-2-hydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55481-87-3.gif)
CAS RN: 55481-87-3
(+)-9-(3-Ethoxy-2-hydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS55481-87-3
- Purity/Analytical Methods: >99.0%
55481-87-3 / 9-(3-ethoxy-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
Basic Information
CAS
55481-87-3
Multi CAS
No
Molecular Formula
C18H20O6
Molecular Weight
332.300000
Exact Mass
332.125988
InChI
InChI=1S/C18H20O6/c1-4-23-18(2,3)13(19)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)24-16(11)17/h5-9,13,19H,4,10H2,1-3H3
InChIKey
ZQAHVKVXUSYIBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
13
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
89.46
TPSA
82.04
LogP / Solubility
WLOGP
3.09
MLOGP
2.74
XLogP3
2.1
Consensus LogP
2.64
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
guacetisal
- CAS RN: 55482-89-8
- Product Code: starshine_CAS55482-89-8
- Purity/Analytical method: >99.0%
-
-
-
DECYLUBIQUINONE
- CAS RN: 55486-00-5
- Product Code: starshine_CAS55486-00-5
- Purity/Analytical method: >99.0%
-
Nepetoidin B
- CAS RN: 55486-06-1
- Product Code: starshine_CAS55486-06-1
- Purity/Analytical method: >99.0%
-
