ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate

C25H24O3 — CID 44511263

IUPACethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2)[C@@]12CC/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C25H24O3/c1-2-28-24(27)22-14-13-21(19-11-7-4-8-12-19)25(22)16-15-20(23(25)26)17-18-9-5-3-6-10-18/h3-12,14,17,21H,2,13,15-16H2,1H3/b20-17+/t21-,25-/m0/s1
InChIKeyKXVNAAYAKGJVOX-AFBBGLSWSA-N
MW372.46 g/mol
LogP5.10
Rot. Bonds4

About ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate

ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate (PubChem CID 44511263) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate
PubChem CID44511263
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Nameethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2)[C@@]12CC/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C25H24O3/c1-2-28-24(27)22-14-13-21(19-11-7-4-8-12-19)25(22)16-15-20(23(25)26)17-18-9-5-3-6-10-18/h3-12,14,17,21H,2,13,15-16H2,1H3/b20-17+/t21-,25-/m0/s1
InChIKeyKXVNAAYAKGJVOX-AFBBGLSWSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 155566831
3-Phenyl-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449987
3-Methylidene-4,5-diphenyloxolan-2-one
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CID 46904837
[4-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate
CID 46904838
5-Butyl-3-methylidene-4-(2-phenylethyl)oxolan-2-one
CID 118708710
3-Methylidene-5-phenyl-4-(2-phenylethyl)oxolan-2-one
CID 118708711
3-Methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 118708712
(4S,5R)-3-methylidene-4,5-diphenyloxolan-2-one
CID 11747058
(4R,5S)-3-methylidene-4,5-diphenyloxolan-2-one
CID 12023500
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate?
The IUPAC name of ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate (CID 44511263) is ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccccc2)[C@@]12CC/C(=C\c1ccccc1)C2=O.
What is the InChIKey of ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate?
The InChIKey is KXVNAAYAKGJVOX-AFBBGLSWSA-N. The full InChI is InChI=1S/C25H24O3/c1-2-28-24(27)22-14-13-21(19-11-7-4-8-12-19)25(22)16-15-20(23(25)26)17-18-9-5-3-6-10-18/h3-12,14,17,21H,2,13,15-16H2,1H3/b20-17+/t21-,25-/m0/s1.
What are the key properties of ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate?
ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate is sourced from PubChem (CID 44511263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).