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CAS 129529-81-3 1-Oxaspiro[4.5]decan-6-one molecular structure lightbox
CAS RN: 129529-81-3

1-Oxaspiro[4.5]decan-6-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS129529-81-3
  • Purity/Analytical Methods: >99.0%
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129529-81-3 / 1-oxaspiro[4.5]decan-6-one

Standard CAS: 129529-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129529-81-3
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
C1CCC2(CCCO2)C(=O)C1
InChI
InChI=1S/C9H14O2/c10-8-4-1-2-5-9(8)6-3-7-11-9/h1-7H2
InChIKey
YOJIYPFKKGAVKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
H-bond acceptors
2
Molar refractivity
41.39
TPSA
26.3

LogP / Solubility

WLOGP
1.68
MLOGP
1.47
XLogP3
1
Consensus LogP
1.38
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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