(2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol

C19H29NO — CID 102309216

IUPAC(2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol
SMILESC=C=CCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C=C)N1
InChIInChI=1S/C19H29NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h4-6,12,16-18,20-21H,1-2,7-11,13-15H2/b12-6+/t16-,17-,18+,19-/m1/s1
InChIKeyCGBKJLXMOQHFKS-PBLAHRRRSA-N
MW287.45 g/mol
LogP3.89
Rot. Bonds5

About (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol

(2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol (PubChem CID 102309216) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol
PubChem CID102309216
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol
SMILESC=C=CCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C=C)N1
InChIInChI=1S/C19H29NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h4-6,12,16-18,20-21H,1-2,7-11,13-15H2/b12-6+/t16-,17-,18+,19-/m1/s1
InChIKeyCGBKJLXMOQHFKS-PBLAHRRRSA-N
XLogP3.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol?
The IUPAC name of (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol (CID 102309216) is (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol is C=C=CCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C=C)N1.
What is the InChIKey of (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol?
The InChIKey is CGBKJLXMOQHFKS-PBLAHRRRSA-N. The full InChI is InChI=1S/C19H29NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h4-6,12,16-18,20-21H,1-2,7-11,13-15H2/b12-6+/t16-,17-,18+,19-/m1/s1.
What are the key properties of (2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol?
(2S,6R,10S,11S)-11-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol has a molecular weight of 287.45 g/mol, XLogP of 3.89, 5 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-[(1E)-buta-1,3-dienyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 102309216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).