(5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde

C18H21NO3 — CID 135013908

IUPAC(5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde
SMILESO=CC1=CCCC[C@@]12CCC(=O)N2[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H21NO3/c20-12-15-8-4-5-10-18(15)11-9-17(22)19(18)16(13-21)14-6-2-1-3-7-14/h1-3,6-8,12,16,21H,4-5,9-11,13H2/t16-,18+/m0/s1
InChIKeyWKRZPDWCYHZYFR-FUHWJXTLSA-N
MW299.37 g/mol
LogP2.39
Rot. Bonds4

About (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde

(5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde (PubChem CID 135013908) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde.

Molecular Properties

Compound Name(5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde
PubChem CID135013908
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde
SMILESO=CC1=CCCC[C@@]12CCC(=O)N2[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H21NO3/c20-12-15-8-4-5-10-18(15)11-9-17(22)19(18)16(13-21)14-6-2-1-3-7-14/h1-3,6-8,12,16,21H,4-5,9-11,13H2/t16-,18+/m0/s1
InChIKeyWKRZPDWCYHZYFR-FUHWJXTLSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde?
The IUPAC name of (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde (CID 135013908) is (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde.
What is the SMILES notation for (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde?
The canonical SMILES for (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde is O=CC1=CCCC[C@@]12CCC(=O)N2[C@@H](CO)c1ccccc1.
What is the InChIKey of (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde?
The InChIKey is WKRZPDWCYHZYFR-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H21NO3/c20-12-15-8-4-5-10-18(15)11-9-17(22)19(18)16(13-21)14-6-2-1-3-7-14/h1-3,6-8,12,16,21H,4-5,9-11,13H2/t16-,18+/m0/s1.
What are the key properties of (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde?
(5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde has a molecular weight of 299.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-1-azaspiro[4.5]dec-6-ene-6-carbaldehyde is sourced from PubChem (CID 135013908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).