ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate

C12H16O5 — CID 10037277

IUPACethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3CCC[C@]3(COC1=O)O2
InChIInChI=1S/C12H16O5/c1-2-15-9(13)12-6-8-4-3-5-11(8,17-12)7-16-10(12)14/h8H,2-7H2,1H3/t8-,11+,12-/m0/s1
InChIKeyANAJGWKSVORSPE-AXTRIDKLSA-N
MW240.25 g/mol
LogP0.80
Rot. Bonds2

About ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate

ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate (PubChem CID 10037277) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate
PubChem CID10037277
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3CCC[C@]3(COC1=O)O2
InChIInChI=1S/C12H16O5/c1-2-15-9(13)12-6-8-4-3-5-11(8,17-12)7-16-10(12)14/h8H,2-7H2,1H3/t8-,11+,12-/m0/s1
InChIKeyANAJGWKSVORSPE-AXTRIDKLSA-N
XLogP0.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The IUPAC name of ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate (CID 10037277) is ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate.
What is the SMILES notation for ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The canonical SMILES for ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate is CCOC(=O)[C@@]12C[C@@H]3CCC[C@]3(COC1=O)O2.
What is the InChIKey of ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
The InChIKey is ANAJGWKSVORSPE-AXTRIDKLSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-15-9(13)12-6-8-4-3-5-11(8,17-12)7-16-10(12)14/h8H,2-7H2,1H3/t8-,11+,12-/m0/s1.
What are the key properties of ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate?
ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,7S)-8-oxo-9,11-dioxatricyclo[5.3.1.01,5]undecane-7-carboxylate is sourced from PubChem (CID 10037277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).