methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C17H19NO5 — CID 135760265

IUPACmethyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=C(/C=N/c2ccccc2O)C(=O)CC1(C)C
InChIInChI=1S/C17H19NO5/c1-17(2)8-13(20)10(15(21)14(17)16(22)23-3)9-18-11-6-4-5-7-12(11)19/h4-7,9,14,19,21H,8H2,1-3H3/b18-9+/t14-/m0/s1
InChIKeyYNRBSBAIYFFKTP-RMNBPEERSA-N
MW317.34 g/mol
LogP2.69
Rot. Bonds3

About methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135760265) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID135760265
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=C(/C=N/c2ccccc2O)C(=O)CC1(C)C
InChIInChI=1S/C17H19NO5/c1-17(2)8-13(20)10(15(21)14(17)16(22)23-3)9-18-11-6-4-5-7-12(11)19/h4-7,9,14,19,21H,8H2,1-3H3/b18-9+/t14-/m0/s1
InChIKeyYNRBSBAIYFFKTP-RMNBPEERSA-N
XLogP2.69
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-6,6-dimethyl-4-oxo-3-(phenyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 135403330
methyl 2-hydroxy-3-[[4-[(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135406228
methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136815668
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612
methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136680034
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135459022
methyl 3-ethanimidoyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135441070
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 methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135760265) is methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C(O)=C(/C=N/c2ccccc2O)C(=O)CC1(C)C.
What is the InChIKey of methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YNRBSBAIYFFKTP-RMNBPEERSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2)8-13(20)10(15(21)14(17)16(22)23-3)9-18-11-6-4-5-7-12(11)19/h4-7,9,14,19,21H,8H2,1-3H3/b18-9+/t14-/m0/s1.
What are the key properties of methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135760265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).