ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate

C13H18O4 — CID 51688927

IUPACethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1C1(CCCCC1)OC2=O
InChIInChI=1S/C13H18O4/c1-2-16-10(14)13-8-9(13)12(17-11(13)15)6-4-3-5-7-12/h9H,2-8H2,1H3/t9-,13-/m1/s1
InChIKeyWMCJKLQNQFITGI-NOZJJQNGSA-N
MW238.28 g/mol
LogP1.82
Rot. Bonds2

About ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate

ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate (PubChem CID 51688927) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
PubChem CID51688927
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1C1(CCCCC1)OC2=O
InChIInChI=1S/C13H18O4/c1-2-16-10(14)13-8-9(13)12(17-11(13)15)6-4-3-5-7-12/h9H,2-8H2,1H3/t9-,13-/m1/s1
InChIKeyWMCJKLQNQFITGI-NOZJJQNGSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-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 (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11703603
Ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196489
4-Oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclo-hexane]-5-carboxylic acid
CID 129742156
Diethyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742310
Dipropyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742501
diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
CID 135068965
1,1-Cyclopropanedicarboxylic acid,-2-(2-furyltetrahydro) diethyl ester
CID 558349
ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14902512
methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
CID 14963881
methyl (1aR,3aS,5S,7aS)-2-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydrocyclopropa[c][1]benzofuran-1a-carboxylate
CID 102304030

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate (CID 51688927) is ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@@]12C[C@@H]1C1(CCCCC1)OC2=O.
What is the InChIKey of ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The InChIKey is WMCJKLQNQFITGI-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-16-10(14)13-8-9(13)12(17-11(13)15)6-4-3-5-7-12/h9H,2-8H2,1H3/t9-,13-/m1/s1.
What are the key properties of ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 51688927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).