3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C17H21NO3 — CID 135873468

IUPAC3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/C[C@@H](O)c2ccccc2)=C(O)C1
InChIInChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)10-18-11-16(21)12-6-4-3-5-7-12/h3-7,10,16,19,21H,8-9,11H2,1-2H3/b18-10+/t16-/m1/s1
InChIKeyJLYBUWFIUGOMSV-VHWUNXFSSA-N
MW287.36 g/mol
LogP2.99
Rot. Bonds4

About 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135873468) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135873468
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/C[C@@H](O)c2ccccc2)=C(O)C1
InChIInChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)10-18-11-16(21)12-6-4-3-5-7-12/h3-7,10,16,19,21H,8-9,11H2,1-2H3/b18-10+/t16-/m1/s1
InChIKeyJLYBUWFIUGOMSV-VHWUNXFSSA-N
XLogP2.99
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
CID 136579270
3-hydroxy-5,5-dimethyl-2-[(2-methylsulfanylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135441970
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
CID 135619807
5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one
CID 6946965
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135873468) is 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/C[C@@H](O)c2ccccc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JLYBUWFIUGOMSV-VHWUNXFSSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)10-18-11-16(21)12-6-4-3-5-7-12/h3-7,10,16,19,21H,8-9,11H2,1-2H3/b18-10+/t16-/m1/s1.
What are the key properties of 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135873468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).