![CAS 111613-38-8 1-((1R,3S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/111613-38-8.gif)
CAS RN: 111613-38-8
1-((1R,3S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) ethanone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250827 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS111613-38-8
- Purity/Analytical Methods: >99.0%
111613-38-8 / 1-[(1R,3S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
1-((1R,3S,6S)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethanone | 1-[(1R,3S,6S)-6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL]ETHANONE | 1-((1R,3S,6S)-6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL) ETHANONE
Basic Information
CAS
111613-38-8
Multi CAS
Yes
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CC(=O)[C@H]1CC[C@]2([C@@H](C1)O2)C
InChI
InChI=1S/C9H14O2/c1-6(10)7-3-4-9(2)8(5-7)11-9/h7-8H,3-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKey
VPQYGKRHSKLXJB-YIZRAAEISA-N
Synonyms
1-((1R,3S,6S)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
1-[(1R,3S,6S)-6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL]ETHANONE
1-((1R,3S,6S)-6-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL) ETHANONE
1-[(1R,3S,6S)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethan-1-one
1-((1R,3S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethan-1-one
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.3
TPSA
29.6
LogP / Solubility
WLOGP
1.53
MLOGP
1.34
XLogP3
0.7
Consensus LogP
1.19
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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