[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

C12H14O4 — CID 67990971

IUPAC[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)[C@@H]3C[C@@H]1CC23
InChIInChI=1S/C12H14O4/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h6-10H,1,3-4H2,2H3/t6-,7?,8+,9?,10?/m0/s1
InChIKeyJJMQLQLMPJLIPZ-KAHFTQLTSA-N
MW222.24 g/mol
LogP1.06
Rot. Bonds2

About [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (PubChem CID 67990971) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
PubChem CID67990971
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)[C@@H]3C[C@@H]1CC23
InChIInChI=1S/C12H14O4/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h6-10H,1,3-4H2,2H3/t6-,7?,8+,9?,10?/m0/s1
InChIKeyJJMQLQLMPJLIPZ-KAHFTQLTSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (CID 67990971) is [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OC(=O)[C@@H]3C[C@@H]1CC23.
What is the InChIKey of [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The InChIKey is JJMQLQLMPJLIPZ-KAHFTQLTSA-N. The full InChI is InChI=1S/C12H14O4/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h6-10H,1,3-4H2,2H3/t6-,7?,8+,9?,10?/m0/s1.
What are the key properties of [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 67990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).