methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate

C12H16O4 — CID 11775790

IUPACmethyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H]3CCC[C@H](OC1=O)[C@@H]32
InChIInChI=1S/C12H16O4/c1-15-10(13)12-6-5-7-3-2-4-8(9(7)12)16-11(12)14/h7-9H,2-6H2,1H3/t7-,8-,9+,12+/m0/s1
InChIKeySIXVVWJPUKTFPP-APOZVJGGSA-N
MW224.26 g/mol
LogP1.28
Rot. Bonds1

About methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate

methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate (PubChem CID 11775790) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
PubChem CID11775790
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H]3CCC[C@H](OC1=O)[C@@H]32
InChIInChI=1S/C12H16O4/c1-15-10(13)12-6-5-7-3-2-4-8(9(7)12)16-11(12)14/h7-9H,2-6H2,1H3/t7-,8-,9+,12+/m0/s1
InChIKeySIXVVWJPUKTFPP-APOZVJGGSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.28
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 methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
The IUPAC name of methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate (CID 11775790) is methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate.
What is the SMILES notation for methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
The canonical SMILES for methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate is COC(=O)[C@]12CC[C@@H]3CCC[C@H](OC1=O)[C@@H]32.
What is the InChIKey of methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
The InChIKey is SIXVVWJPUKTFPP-APOZVJGGSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-10(13)12-6-5-7-3-2-4-8(9(7)12)16-11(12)14/h7-9H,2-6H2,1H3/t7-,8-,9+,12+/m0/s1.
What are the key properties of methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate is sourced from PubChem (CID 11775790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).