![CAS 100347-96-4 (1S,6β)-1β-Methyl-4-(1-methylethylidene)-7β-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100347-96-4.gif)
CAS RN: 100347-96-4
(1S,6β)-1β-Methyl-4-(1-methylethylidene)-7β-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251104 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS100347-96-4
- Purity/Analytical Methods: >99.0%
100347-96-4 / (1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
Curcumenone | 1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo(4.1.0)heptan-3-one | 1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
Basic Information
CAS
100347-96-4
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
CC(=C1C[C@@H]2[C@H]([C@@]2(CC1=O)C)CCC(=O)C)C
InChI
InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1
InChIKey
HUZJLWLCLJEXEL-NFAWXSAZSA-N
Synonyms
Curcumenone
1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo(4.1.0)heptan-3-one
1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
RefChem:919284
(1S,7R)-1-methyl-7-(3-oxobutyl)-4-propan-2-ylidenebicyclo(4.1.0)heptan-3-one
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
67.62
TPSA
34.14
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
2.4
Consensus LogP
2.87
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
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)
-1.8
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
3
