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'}

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

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Related Compounds

Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
(1S*,5R*)-Methyl 3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)cyclohex-2-enecarboxylate
CID 53364445
diethyl (1R,7S)-bicyclo[5.2.0]non-5-ene-2,2-dicarboxylate
CID 134981787
methyl (3S,6S)-3-methyl-7-oxobicyclo[4.2.0]oct-4-ene-3-carboxylate
CID 135023153
dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate
CID 135068691
diethyl 2-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-2-methylmalonate
CID 155818735
ethyl (5aR,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate
CID 10657558
ethyl (5aS,9aR)-3-oxo-1,4,5,5a,8,9-hexahydro-2-benzoxepine-9a-carboxylate
CID 10705089
[4-Oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate
CID 67204136
Diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate
CID 102571982
Ethyl 1-(4-ethoxybut-3-en-2-yl)-2-oxocyclohexane-1-carboxylate
CID 371754
diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate
CID 10520856

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).