ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate

C15H26O5 — CID 10684639

IUPACethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate
SMILESCCOC(=O)C[C@@H]1CCC(C)(C)O[C@@]1(C)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-6-18-12(16)10-11-8-9-14(3,4)20-15(11,5)13(17)19-7-2/h11H,6-10H2,1-5H3/t11-,15+/m0/s1
InChIKeyQPBSTVURIXPSFM-XHDPSFHLSA-N
MW286.37 g/mol
LogP2.47
Rot. Bonds5

About ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate

ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate (PubChem CID 10684639) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate
PubChem CID10684639
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate
SMILESCCOC(=O)C[C@@H]1CCC(C)(C)O[C@@]1(C)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-6-18-12(16)10-11-8-9-14(3,4)20-15(11,5)13(17)19-7-2/h11H,6-10H2,1-5H3/t11-,15+/m0/s1
InChIKeyQPBSTVURIXPSFM-XHDPSFHLSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Liguhodgcins B
CID 60154790
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
CID 15445979
methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
CID 57408605
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
methyl (2R,3S,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate
CID 71466390
(3R,5S)-Butyl 7,7-Dimethyl-1,6-Dioxaspiro[2.5]Octane-5-Carboxylate
CID 25132202
methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
CID 54008038
methyl (2R,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153188
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
CID 59036477
methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
CID 59036510

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate (CID 10684639) is ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate is CCOC(=O)C[C@@H]1CCC(C)(C)O[C@@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate?
The InChIKey is QPBSTVURIXPSFM-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H26O5/c1-6-18-12(16)10-11-8-9-14(3,4)20-15(11,5)13(17)19-7-2/h11H,6-10H2,1-5H3/t11-,15+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate?
ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate is sourced from PubChem (CID 10684639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).