[(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C14H24O4 — CID 101334381

IUPAC[(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@H]1C[C@H](COC(=O)C(C)(C)C)O[C@H]1CCC=O
InChIInChI=1S/C14H24O4/c1-10-8-11(18-12(10)6-5-7-15)9-17-13(16)14(2,3)4/h7,10-12H,5-6,8-9H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyOMRWKTLHQMSXEO-TUAOUCFPSA-N
MW256.34 g/mol
LogP2.35
Rot. Bonds5

About [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101334381) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101334381
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@H]1C[C@H](COC(=O)C(C)(C)C)O[C@H]1CCC=O
InChIInChI=1S/C14H24O4/c1-10-8-11(18-12(10)6-5-7-15)9-17-13(16)14(2,3)4/h7,10-12H,5-6,8-9H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyOMRWKTLHQMSXEO-TUAOUCFPSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(2S,4S)-4-fluoro-5-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 129300054
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11782761
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
[5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,4,7-trimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol;[(2R)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,4,7-trimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 161149758
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 101334381) is [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate is C[C@H]1C[C@H](COC(=O)C(C)(C)C)O[C@H]1CCC=O.
What is the InChIKey of [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is OMRWKTLHQMSXEO-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H24O4/c1-10-8-11(18-12(10)6-5-7-15)9-17-13(16)14(2,3)4/h7,10-12H,5-6,8-9H2,1-4H3/t10-,11+,12-/m0/s1.
What are the key properties of [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 256.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-methyl-5-(3-oxopropyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101334381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).