1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate

C24H23NO6 — CID 134918647

IUPAC1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate
SMILESCCOC(=O)C1=CCC[C@]12C(=O)O[C@@H](c1ccccc1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO6/c1-2-29-21(26)19-14-9-15-24(19)22(27)31-20(18-12-7-4-8-13-18)25(24)23(28)30-16-17-10-5-3-6-11-17/h3-8,10-14,20H,2,9,15-16H2,1H3/t20-,24+/m0/s1
InChIKeyWYLSPUQLVACJSP-GBXCKJPGSA-N
MW421.45 g/mol
LogP3.90
Rot. Bonds5

About 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate

1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate (PubChem CID 134918647) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate
PubChem CID134918647
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate
SMILESCCOC(=O)C1=CCC[C@]12C(=O)O[C@@H](c1ccccc1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO6/c1-2-29-21(26)19-14-9-15-24(19)22(27)31-20(18-12-7-4-8-13-18)25(24)23(28)30-16-17-10-5-3-6-11-17/h3-8,10-14,20H,2,9,15-16H2,1H3/t20-,24+/m0/s1
InChIKeyWYLSPUQLVACJSP-GBXCKJPGSA-N
XLogP3.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate?
The IUPAC name of 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate (CID 134918647) is 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate?
The canonical SMILES for 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate is CCOC(=O)C1=CCC[C@]12C(=O)O[C@@H](c1ccccc1)N2C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate?
The InChIKey is WYLSPUQLVACJSP-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H23NO6/c1-2-29-21(26)19-14-9-15-24(19)22(27)31-20(18-12-7-4-8-13-18)25(24)23(28)30-16-17-10-5-3-6-11-17/h3-8,10-14,20H,2,9,15-16H2,1H3/t20-,24+/m0/s1.
What are the key properties of 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate?
1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate is sourced from PubChem (CID 134918647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).