(2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol

C19H25NO — CID 5282247

IUPAC(2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol
SMILESC#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)C2/C=C/C#C)N1
InChIInChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17?,18+,19-/m1/s1
InChIKeyJBRYWENFVHQBGY-ARDDVCOWSA-N
MW283.41 g/mol
LogP2.80
Rot. Bonds3

About (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol

(2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol (PubChem CID 5282247) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol
PubChem CID5282247
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name(2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol
SMILESC#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)C2/C=C/C#C)N1
InChIInChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17?,18+,19-/m1/s1
InChIKeyJBRYWENFVHQBGY-ARDDVCOWSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol?
The IUPAC name of (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol (CID 5282247) is (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol is C#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)C2/C=C/C#C)N1.
What is the InChIKey of (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol?
The InChIKey is JBRYWENFVHQBGY-ARDDVCOWSA-N. The full InChI is InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17?,18+,19-/m1/s1.
What are the key properties of (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol?
(2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol has a molecular weight of 283.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,10S,11S)-11-[(E)-but-1-en-3-ynyl]-2-[(E)-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 5282247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).