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CAS 203508-62-7 Ethanone, 1-(6-methyl-7-oxabicyclo[4.1.0]hept-3-yl)-, (3S)-[partial]- (9CI) molecular structure lightbox
CAS RN: 203508-62-7

Ethanone, 1-(6-methyl-7-oxabicyclo[4.1.0]hept-3-yl)-, (3S)-[partial]- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS203508-62-7
  • Purity/Analytical Methods: >99.0%
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203508-62-7 / 1-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

Standard CAS: 203508-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203508-62-7
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CC(=O)[C@H]1CCC2(C(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-UEJVZZJDSA-N

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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