ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate

C15H18O5 — CID 76764312

IUPACethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C2=C1CC/C=C\[C@H](CC)O2
InChIInChI=1S/C15H18O5/c1-3-10-7-5-6-8-11-12(9-13(16)18-4-2)20-15(17)14(11)19-10/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5-,12-9-/t10-/m0/s1
InChIKeyXJKAWCDDOSGXBV-CGOHQYLPSA-N
MW278.30 g/mol
LogP2.39
Rot. Bonds3

About ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate

ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate (PubChem CID 76764312) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
PubChem CID76764312
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C2=C1CC/C=C\[C@H](CC)O2
InChIInChI=1S/C15H18O5/c1-3-10-7-5-6-8-11-12(9-13(16)18-4-2)20-15(17)14(11)19-10/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5-,12-9-/t10-/m0/s1
InChIKeyXJKAWCDDOSGXBV-CGOHQYLPSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate (CID 76764312) is ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C2=C1CC/C=C\[C@H](CC)O2.
What is the InChIKey of ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
The InChIKey is XJKAWCDDOSGXBV-CGOHQYLPSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-10-7-5-6-8-11-12(9-13(16)18-4-2)20-15(17)14(11)19-10/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5-,12-9-/t10-/m0/s1.
What are the key properties of ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate?
ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate has a molecular weight of 278.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate is sourced from PubChem (CID 76764312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).