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CAS 183013-54-9 ethyl (2S)-4-oxotetrahydropyran-2-carboxylate molecular structure lightbox
CAS RN: 183013-54-9

ethyl (2S)-4-oxotetrahydropyran-2-carboxylate

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Batchno.20251208 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
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183013-54-9 / ethyl (2S)-4-oxooxane-2-carboxylate

ethyl (2S)-4-oxotetrahydropyran-2-carboxylate | ethyl (2S)-4-oxooxane-2-carboxylate | (S)-4-Oxotetrahydro-2H-pyran-2-carboxylic acid ethyl ester

Standard CAS: 183013-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183013-54-9
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
CCOC(=O)C1CC(=O)CCO1
InChI
InChI=1S/C8H12O4/c1-2-11-8(10)7-5-6(9)3-4-12-7/h7H,2-5H2,1H3/t7-/m0/s1
InChIKey
MECFFZNWFZDTRY-ZETCQYMHSA-N
Synonyms
ethyl (2S)-4-oxotetrahydropyran-2-carboxylate ethyl (2S)-4-oxooxane-2-carboxylate (S)-4-Oxotetrahydro-2H-pyran-2-carboxylic acid ethyl ester H53365

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.61
TPSA
52.6

LogP / Solubility

WLOGP
0.3
MLOGP
0.26
XLogP3
-0.1
Consensus LogP
0.15
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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