9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H28N2O3 — CID 118567566

IUPAC9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)C(O)CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C22H28N2O3/c1-3-8-18(4-2)20(25)15-23-13-11-22(12-14-23)17-24(21(26)16-27-22)19-9-6-5-7-10-19/h3-10,20,25H,1-2,11-17H2/b18-8+
InChIKeyOGFKEXMOHUFLRJ-QGMBQPNBSA-N
MW368.48 g/mol
LogP2.54
Rot. Bonds6

About 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118567566) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118567566
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)C(O)CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2
InChIInChI=1S/C22H28N2O3/c1-3-8-18(4-2)20(25)15-23-13-11-22(12-14-23)17-24(21(26)16-27-22)19-9-6-5-7-10-19/h3-10,20,25H,1-2,11-17H2/b18-8+
InChIKeyOGFKEXMOHUFLRJ-QGMBQPNBSA-N
XLogP2.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118567566) is 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)C(O)CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2.
What is the InChIKey of 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OGFKEXMOHUFLRJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-8-18(4-2)20(25)15-23-13-11-22(12-14-23)17-24(21(26)16-27-22)19-9-6-5-7-10-19/h3-10,20,25H,1-2,11-17H2/b18-8+.
What are the key properties of 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 368.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3E)-3-ethenyl-2-hydroxyhexa-3,5-dienyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118567566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).