(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol

C17H25NO — CID 6450349

IUPAC(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol
SMILESC#C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CC=C)N2
InChIInChI=1S/C17H25NO/c1-3-5-10-15-16(19)11-7-13-17(15)12-6-9-14(18-17)8-4-2/h1,4-5,10,14-16,18-19H,2,6-9,11-13H2/b10-5-/t14-,15-,16+,17-/m1/s1
InChIKeyRPRLIRMTHXJFIO-JMHGXZOVSA-N
MW259.39 g/mol
LogP2.79
Rot. Bonds3

About (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol

(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol (PubChem CID 6450349) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol
PubChem CID6450349
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol
SMILESC#C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CC=C)N2
InChIInChI=1S/C17H25NO/c1-3-5-10-15-16(19)11-7-13-17(15)12-6-9-14(18-17)8-4-2/h1,4-5,10,14-16,18-19H,2,6-9,11-13H2/b10-5-/t14-,15-,16+,17-/m1/s1
InChIKeyRPRLIRMTHXJFIO-JMHGXZOVSA-N
XLogP2.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol?
The IUPAC name of (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol (CID 6450349) is (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol is C#C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CC=C)N2.
What is the InChIKey of (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol?
The InChIKey is RPRLIRMTHXJFIO-JMHGXZOVSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-5-10-15-16(19)11-7-13-17(15)12-6-9-14(18-17)8-4-2/h1,4-5,10,14-16,18-19H,2,6-9,11-13H2/b10-5-/t14-,15-,16+,17-/m1/s1.
What are the key properties of (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol?
(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol has a molecular weight of 259.39 g/mol, XLogP of 2.79, 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-[(Z)-but-1-en-3-ynyl]-2-prop-2-enyl-1-azaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 6450349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).