ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate

C12H16O4 — CID 10632894

IUPACethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12CCC(C)=C[C@@H](C1)OC2=O
InChIInChI=1S/C12H16O4/c1-3-15-10(13)12-5-4-8(2)6-9(7-12)16-11(12)14/h6,9H,3-5,7H2,1-2H3/t9-,12+/m0/s1
InChIKeyPUROFORCOMRFDR-JOYOIKCWSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds2

About ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate

ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate (PubChem CID 10632894) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate
PubChem CID10632894
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12CCC(C)=C[C@@H](C1)OC2=O
InChIInChI=1S/C12H16O4/c1-3-15-10(13)12-5-4-8(2)6-9(7-12)16-11(12)14/h6,9H,3-5,7H2,1-2H3/t9-,12+/m0/s1
InChIKeyPUROFORCOMRFDR-JOYOIKCWSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate (CID 10632894) is ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate is CCOC(=O)[C@@]12CCC(C)=C[C@@H](C1)OC2=O.
What is the InChIKey of ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate?
The InChIKey is PUROFORCOMRFDR-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-10(13)12-5-4-8(2)6-9(7-12)16-11(12)14/h6,9H,3-5,7H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate?
ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R)-4-methyl-8-oxo-7-oxabicyclo[4.2.1]non-4-ene-1-carboxylate is sourced from PubChem (CID 10632894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).