3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate

C14H26N2O6Pt — CID 18638149

IUPAC3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate
SMILESCC(=O)C1C(=O)C=C(C)OC1=O.N[C@@H]1CCCC[C@H]1N.O.O.[Pt]
InChIInChI=1S/C8H8O4.C6H14N2.2H2O.Pt/c1-4-3-6(10)7(5(2)9)8(11)12-4;7-5-3-1-2-4-6(5)8;;;/h3,7H,1-2H3;5-6H,1-4,7-8H2;2*1H2;/t;5-,6-;;;/m.1.../s1
InChIKeyHSFIMDOBQRQCAM-HUPKYWFRSA-N
MW513.45 g/mol
LogP-1.22
Rot. Bonds1

About 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate

3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate (PubChem CID 18638149) has the molecular formula C14H26N2O6Pt and a molecular weight of 513.45 g/mol. Its IUPAC name is 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate.

Molecular Properties

Compound Name3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate
PubChem CID18638149
Molecular FormulaC14H26N2O6Pt
Molecular Weight513.45 g/mol
Exact Mass513.14
IUPAC Name3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate
SMILESCC(=O)C1C(=O)C=C(C)OC1=O.N[C@@H]1CCCC[C@H]1N.O.O.[Pt]
InChIInChI=1S/C8H8O4.C6H14N2.2H2O.Pt/c1-4-3-6(10)7(5(2)9)8(11)12-4;7-5-3-1-2-4-6(5)8;;;/h3,7H,1-2H3;5-6H,1-4,7-8H2;2*1H2;/t;5-,6-;;;/m.1.../s1
InChIKeyHSFIMDOBQRQCAM-HUPKYWFRSA-N
XLogP-1.22
TPSA175.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate?
The IUPAC name of 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate (CID 18638149) is 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate.
What is the SMILES notation for 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate?
The canonical SMILES for 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate is CC(=O)C1C(=O)C=C(C)OC1=O.N[C@@H]1CCCC[C@H]1N.O.O.[Pt].
What is the InChIKey of 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate?
The InChIKey is HSFIMDOBQRQCAM-HUPKYWFRSA-N. The full InChI is InChI=1S/C8H8O4.C6H14N2.2H2O.Pt/c1-4-3-6(10)7(5(2)9)8(11)12-4;7-5-3-1-2-4-6(5)8;;;/h3,7H,1-2H3;5-6H,1-4,7-8H2;2*1H2;/t;5-,6-;;;/m.1.../s1.
What are the key properties of 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate?
3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate has a molecular weight of 513.45 g/mol, XLogP of -1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methylpyran-2,4-dione;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine;dihydrate is sourced from PubChem (CID 18638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).