ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O4 — CID 101189786

IUPACethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)[C@@H]2C=C[C@@]1(CO)O2
InChIInChI=1S/C12H18O4/c1-4-15-10(14)9-11(2,3)8-5-6-12(9,7-13)16-8/h5-6,8-9,13H,4,7H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyIJGHKHPNJFTMKT-AUTRQRHGSA-N
MW226.27 g/mol
LogP0.89
Rot. Bonds3

About ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101189786) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101189786
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)[C@@H]2C=C[C@@]1(CO)O2
InChIInChI=1S/C12H18O4/c1-4-15-10(14)9-11(2,3)8-5-6-12(9,7-13)16-8/h5-6,8-9,13H,4,7H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyIJGHKHPNJFTMKT-AUTRQRHGSA-N
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101189786) is ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1C(C)(C)[C@@H]2C=C[C@@]1(CO)O2.
What is the InChIKey of ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IJGHKHPNJFTMKT-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-10(14)9-11(2,3)8-5-6-12(9,7-13)16-8/h5-6,8-9,13H,4,7H2,1-3H3/t8-,9-,12-/m0/s1.
What are the key properties of ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S)-1-(hydroxymethyl)-3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101189786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).