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

C19H27NO — CID 162891757

IUPAC(2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol
SMILESC#CC=CC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2C=CC=C)N1
InChIInChI=1S/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1,4-7,12,16-18,20-21H,2,8-11,13-15H2/t16-,17-,18-,19-/m1/s1
InChIKeyFQIWPVJJYOOITJ-NCXUSEDFSA-N
MW285.43 g/mol
LogP3.35
Rot. Bonds4

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

(2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol (PubChem CID 162891757) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol
PubChem CID162891757
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol
SMILESC#CC=CC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2C=CC=C)N1
InChIInChI=1S/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1,4-7,12,16-18,20-21H,2,8-11,13-15H2/t16-,17-,18-,19-/m1/s1
InChIKeyFQIWPVJJYOOITJ-NCXUSEDFSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol?
The IUPAC name of (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol (CID 162891757) is (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol is C#CC=CC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2C=CC=C)N1.
What is the InChIKey of (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol?
The InChIKey is FQIWPVJJYOOITJ-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1,4-7,12,16-18,20-21H,2,8-11,13-15H2/t16-,17-,18-,19-/m1/s1.
What are the key properties of (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol?
(2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol has a molecular weight of 285.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,10R,11S)-11-buta-1,3-dienyl-2-pent-2-en-4-ynyl-1-azaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 162891757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).