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CAS 111613-37-7 1-((1R,3S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) ethanone molecular structure lightbox
CAS RN: 111613-37-7

1-((1R,3S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) ethanone

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  • Product code: starshine_CAS111613-37-7
  • Purity/Analytical Methods: >99.0%
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111613-37-7 / 1-[(1R,3S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

1-[(1S,3S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethan-1-one | 1-((1S,3S,6R)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethan-1-one | Ethanone, 1-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]hept-3-yl]-, rel- (9CI)

Standard CAS: 111613-37-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111613-37-7
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-DJLDLDEBSA-N
Synonyms
1-[(1S,3S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethan-1-one 1-((1S,3S,6R)-6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethan-1-one Ethanone, 1-[(1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]hept-3-yl]-, rel- (9CI) SCHEMBL9448698 1-[(1S,3S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

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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