ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

C16H26O4 — CID 14902512

IUPACethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@@](C(=O)OCC)(C(C)C)C(=O)C2
InChIInChI=1S/C16H26O4/c1-5-8-15-9-7-13(20-15)16(11(3)4,12(17)10-15)14(18)19-6-2/h11,13H,5-10H2,1-4H3/t13-,15+,16-/m1/s1
InChIKeyNRTISDBQAVUYDO-VNQPRFMTSA-N
MW282.38 g/mol
LogP2.88
Rot. Bonds5

About ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 14902512) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID14902512
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@@](C(=O)OCC)(C(C)C)C(=O)C2
InChIInChI=1S/C16H26O4/c1-5-8-15-9-7-13(20-15)16(11(3)4,12(17)10-15)14(18)19-6-2/h11,13H,5-10H2,1-4H3/t13-,15+,16-/m1/s1
InChIKeyNRTISDBQAVUYDO-VNQPRFMTSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

Diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 2836319
Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
Methyl 3-Oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14521576
Ethyl 5-methyl-7-oxo-6-oxabicyclo[3.2.2]nonane-1-carboxylate
CID 13423302
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 102387093
methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
CID 14963881
methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate
CID 14963883
methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
CID 100982341
methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate
CID 100982344
(1S,4R,5R)-4-(2,2-dimethylpropanoyl)-4-methyl-1-propyl-8-oxabicyclo[3.2.1]octan-3-one
CID 101603916
methyl (1S,5S)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-6,1'-cyclopentane]-2-carboxylate
CID 101656763
methyl (1S,5S)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-6,1'-cyclopentane]-2-carboxylate
CID 101656764

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 14902512) is ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCC[C@@]12CC[C@@H](O1)[C@@](C(=O)OCC)(C(C)C)C(=O)C2.
What is the InChIKey of ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NRTISDBQAVUYDO-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-8-15-9-7-13(20-15)16(11(3)4,12(17)10-15)14(18)19-6-2/h11,13H,5-10H2,1-4H3/t13-,15+,16-/m1/s1.
What are the key properties of ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 14902512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).