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

C13H18O4 — CID 51688928

IUPACethyl (1S,5R)-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-/m0/s1
InChIKeyWMCJKLQNQFITGI-ZANVPECISA-N
MW238.28 g/mol
LogP1.82
Rot. Bonds2

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

ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate (PubChem CID 51688928) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
PubChem CID51688928
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (1S,5R)-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-/m0/s1
InChIKeyWMCJKLQNQFITGI-ZANVPECISA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate (CID 51688928) is ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1S,5R)-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 (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
The InChIKey is WMCJKLQNQFITGI-ZANVPECISA-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-/m0/s1.
What are the key properties of ethyl (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate?
ethyl (1S,5R)-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 (1S,5R)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 51688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).