ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate

C15H20O4 — CID 11587022

IUPACethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate
SMILESC=CC[C@@]12C=C(OC)[C@@H](C(=O)OCC)C[C@@H]1CC2=O
InChIInChI=1S/C15H20O4/c1-4-6-15-9-12(18-3)11(14(17)19-5-2)7-10(15)8-13(15)16/h4,9-11H,1,5-8H2,2-3H3/t10-,11+,15-/m1/s1
InChIKeyYIRUJBLHLCSXIN-JRPNMDOOSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds5

About ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate

ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate (PubChem CID 11587022) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate
PubChem CID11587022
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate
SMILESC=CC[C@@]12C=C(OC)[C@@H](C(=O)OCC)C[C@@H]1CC2=O
InChIInChI=1S/C15H20O4/c1-4-6-15-9-12(18-3)11(14(17)19-5-2)7-10(15)8-13(15)16/h4,9-11H,1,5-8H2,2-3H3/t10-,11+,15-/m1/s1
InChIKeyYIRUJBLHLCSXIN-JRPNMDOOSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
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,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate?
The IUPAC name of ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate (CID 11587022) is ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate is C=CC[C@@]12C=C(OC)[C@@H](C(=O)OCC)C[C@@H]1CC2=O.
What is the InChIKey of ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate?
The InChIKey is YIRUJBLHLCSXIN-JRPNMDOOSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-6-15-9-12(18-3)11(14(17)19-5-2)7-10(15)8-13(15)16/h4,9-11H,1,5-8H2,2-3H3/t10-,11+,15-/m1/s1.
What are the key properties of ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate?
ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,6S)-4-methoxy-7-oxo-6-prop-2-enylbicyclo[4.2.0]oct-4-ene-3-carboxylate is sourced from PubChem (CID 11587022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).