5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid

C16H19NO6 — CID 57107152

IUPAC5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid
SMILESCC(=O)O[C@@H]1C[C@@H]2OC(=C(C#N)CCCC(=O)O)C[C@@H]2[C@H]1C=O
InChIInChI=1S/C16H19NO6/c1-9(19)22-15-6-14-11(12(15)8-18)5-13(23-14)10(7-17)3-2-4-16(20)21/h8,11-12,14-15H,2-6H2,1H3,(H,20,21)/t11-,12-,14+,15-/m1/s1
InChIKeyWKELCLQRKMXSNZ-RJZRQDKASA-N
MW321.33 g/mol
LogP1.57
Rot. Bonds6

About 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid

5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid (PubChem CID 57107152) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid
PubChem CID57107152
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid
SMILESCC(=O)O[C@@H]1C[C@@H]2OC(=C(C#N)CCCC(=O)O)C[C@@H]2[C@H]1C=O
InChIInChI=1S/C16H19NO6/c1-9(19)22-15-6-14-11(12(15)8-18)5-13(23-14)10(7-17)3-2-4-16(20)21/h8,11-12,14-15H,2-6H2,1H3,(H,20,21)/t11-,12-,14+,15-/m1/s1
InChIKeyWKELCLQRKMXSNZ-RJZRQDKASA-N
XLogP1.57
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid?
The IUPAC name of 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid (CID 57107152) is 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid?
The canonical SMILES for 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid is CC(=O)O[C@@H]1C[C@@H]2OC(=C(C#N)CCCC(=O)O)C[C@@H]2[C@H]1C=O.
What is the InChIKey of 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid?
The InChIKey is WKELCLQRKMXSNZ-RJZRQDKASA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(19)22-15-6-14-11(12(15)8-18)5-13(23-14)10(7-17)3-2-4-16(20)21/h8,11-12,14-15H,2-6H2,1H3,(H,20,21)/t11-,12-,14+,15-/m1/s1.
What are the key properties of 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid?
5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,5R,6aS)-5-acetyloxy-4-formyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]-5-cyanopentanoic acid is sourced from PubChem (CID 57107152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).