![CAS 2221-66-1 8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2221-66-1.gif)
CAS RN: 2221-66-1
8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2221-66-1
- Purity/Analytical Methods: >99.0%
2221-66-1 / 8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
Basic Information
CAS
2221-66-1
Multi CAS
No
Molecular Formula
C14H14O3
Molecular Weight
230.260000
Exact Mass
230.094294
SMILES
CC1(CCC2=C(O1)C=CC3=C2OC(=O)C=C3)C
InChI
InChI=1S/C14H14O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-6H,7-8H2,1-2H3
InChIKey
GXOXLDJHMAATRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.36
H-bond acceptors
3
Molar refractivity
65.51
TPSA
39.44
LogP / Solubility
WLOGP
2.9
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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