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CAS 52978-85-5 3-Methylene-1-oxaspiro[4.5]decan-2-one molecular structure lightbox
CAS RN: 52978-85-5

3-Methylene-1-oxaspiro[4.5]decan-2-one

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250511 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS52978-85-5
  • Purity/Analytical Methods: >99.0%
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52978-85-5 / 3-methylidene-1-oxaspiro[4.5]decan-2-one

Standard CAS: 52978-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52978-85-5
Multi CAS
No
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
InChI
InChI=1S/C10H14O2/c1-8-7-10(12-9(8)11)5-3-2-4-6-10/h1-7H2
InChIKey
IIBYNQIZDCDJIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.7
H-bond acceptors
2
Molar refractivity
45.67
TPSA
26.3

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.18

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
2.5

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