ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

C15H26O5 — CID 134928373

IUPACethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCCCCC[C@]12CC[C@H](O1)[C@@H](CC(=O)OCC)OO2
InChIInChI=1S/C15H26O5/c1-3-5-6-7-9-15-10-8-12(18-15)13(19-20-15)11-14(16)17-4-2/h12-13H,3-11H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyDTKDEXGDJJMXBP-GUTXKFCHSA-N
MW286.37 g/mol
LogP3.12
Rot. Bonds8

About ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate

ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (PubChem CID 134928373) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
PubChem CID134928373
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCCCCC[C@]12CC[C@H](O1)[C@@H](CC(=O)OCC)OO2
InChIInChI=1S/C15H26O5/c1-3-5-6-7-9-15-10-8-12(18-15)13(19-20-15)11-14(16)17-4-2/h12-13H,3-11H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyDTKDEXGDJJMXBP-GUTXKFCHSA-N
XLogP3.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53317377
ethyl 2-[(1R,2R,5S,6S)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53318667
8a-Methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
CID 11769237
Ethyl 2-(1,6,7-trioxaspiro[4.5]decan-8-yl)acetate
CID 11287669
Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
(2,2,7-Trimethyl-5-oxo-3a,4,7,8,9,10,11,11a-octahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl) acetate
CID 9904413
(1R,3S,8R,11S,13R,17R)-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-15-one
CID 10869748
(1S,3R,7S,10R)-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 10921805
(1R,3S,8R,11S,13R,17S)-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-15-one
CID 11022361
ethyl 2-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 11074396
ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate
CID 11159956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate (CID 134928373) is ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is CCCCCC[C@]12CC[C@H](O1)[C@@H](CC(=O)OCC)OO2.
What is the InChIKey of ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
The InChIKey is DTKDEXGDJJMXBP-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-5-6-7-9-15-10-8-12(18-15)13(19-20-15)11-14(16)17-4-2/h12-13H,3-11H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate?
ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate has a molecular weight of 286.37 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate is sourced from PubChem (CID 134928373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).