ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C14H22O4 — CID 10131259

IUPACethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1
InChIInChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyXZXCGRFGEVXWIT-FRRDWIJNSA-N
MW254.33 g/mol
LogP2.22
Rot. Bonds6

About ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 10131259) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID10131259
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1
InChIInChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyXZXCGRFGEVXWIT-FRRDWIJNSA-N
XLogP2.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 10131259) is ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1.
What is the InChIKey of ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is XZXCGRFGEVXWIT-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 10131259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).