(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione

C26H36N2O4 — CID 89296464

IUPAC(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione
SMILESC=CCCCCN1CC[C@@H](c2coc(CCC=C)c2)[C@]2(CC3COC(C)(C)N3C2=O)C1=O
InChIInChI=1S/C26H36N2O4/c1-5-7-9-10-13-27-14-12-22(19-15-21(31-17-19)11-8-6-2)26(23(27)29)16-20-18-32-25(3,4)28(20)24(26)30/h5-6,15,17,20,22H,1-2,7-14,16,18H2,3-4H3/t20?,22-,26+/m0/s1
InChIKeyCMAFBZRZLFMAHI-CPNSHCRNSA-N
MW440.58 g/mol
LogP4.42
Rot. Bonds9

About (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione

(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione (PubChem CID 89296464) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione.

Molecular Properties

Compound Name(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione
PubChem CID89296464
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione
SMILESC=CCCCCN1CC[C@@H](c2coc(CCC=C)c2)[C@]2(CC3COC(C)(C)N3C2=O)C1=O
InChIInChI=1S/C26H36N2O4/c1-5-7-9-10-13-27-14-12-22(19-15-21(31-17-19)11-8-6-2)26(23(27)29)16-20-18-32-25(3,4)28(20)24(26)30/h5-6,15,17,20,22H,1-2,7-14,16,18H2,3-4H3/t20?,22-,26+/m0/s1
InChIKeyCMAFBZRZLFMAHI-CPNSHCRNSA-N
XLogP4.42
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione?
The IUPAC name of (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione (CID 89296464) is (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione.
What is the SMILES notation for (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione?
The canonical SMILES for (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione is C=CCCCCN1CC[C@@H](c2coc(CCC=C)c2)[C@]2(CC3COC(C)(C)N3C2=O)C1=O.
What is the InChIKey of (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione?
The InChIKey is CMAFBZRZLFMAHI-CPNSHCRNSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-5-7-9-10-13-27-14-12-22(19-15-21(31-17-19)11-8-6-2)26(23(27)29)16-20-18-32-25(3,4)28(20)24(26)30/h5-6,15,17,20,22H,1-2,7-14,16,18H2,3-4H3/t20?,22-,26+/m0/s1.
What are the key properties of (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione?
(4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione has a molecular weight of 440.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6R)-4'-(5-but-3-enylfuran-3-yl)-1'-hex-5-enyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-piperidine]-2',5-dione is sourced from PubChem (CID 89296464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).