4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one

C16H16N2O6 — CID 136756908

IUPAC4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N/N=C(\C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H16N2O6/c1-7-5-11(19)13(15(21)23-7)9(3)17-18-10(4)14-12(20)6-8(2)24-16(14)22/h5-6,19-20H,1-4H3/b17-9-,18-10+
InChIKeyAUGITNBAQUJSJS-BUOZRGFLSA-N
MW332.31 g/mol
LogP1.85
Rot. Bonds3

About 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one

4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one (PubChem CID 136756908) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
PubChem CID136756908
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N/N=C(\C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H16N2O6/c1-7-5-11(19)13(15(21)23-7)9(3)17-18-10(4)14-12(20)6-8(2)24-16(14)22/h5-6,19-20H,1-4H3/b17-9-,18-10+
InChIKeyAUGITNBAQUJSJS-BUOZRGFLSA-N
XLogP1.85
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethanimidoyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135454201
4-Hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
CID 135454209
3-(N-butyl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 135703627
3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 135858808
3-(N-butan-2-yl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 136499090
3,3'-[(1E,1'E)-Hydrazine-1,2-diylidenebis(ethan-1-yl-1-ylidene)]bis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 168303232
3-(1-(Ethylamino)ethylidene)-6-methyl-3H-pyran-2,4-dione
CID 135454299
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135532221
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021
3-(N-ethoxy-C-methylcarbonimidoyl)-6-ethyl-4-hydroxypyran-2-one
CID 173431604
3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
CID 173457726

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one (CID 136756908) is 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one is C/C(=N/N=C(\C)c1c(O)cc(C)oc1=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The InChIKey is AUGITNBAQUJSJS-BUOZRGFLSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-7-5-11(19)13(15(21)23-7)9(3)17-18-10(4)14-12(20)6-8(2)24-16(14)22/h5-6,19-20H,1-4H3/b17-9-,18-10+.
What are the key properties of 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one?
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one has a molecular weight of 332.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one is sourced from PubChem (CID 136756908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).