(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine

C20H29N2O8Pt- — CID 54721273

IUPAC(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESCC(=O)C1=C(O)[C@H](C)OC1=O.CC(=O)C1=C([O-])[C@H](C)OC1=O.N[C@@H]1CCCC[C@H]1N.[Pt]
InChIInChI=1S/2C7H8O4.C6H14N2.Pt/c2*1-3(8)5-6(9)4(2)11-7(5)10;7-5-3-1-2-4-6(5)8;/h2*4,9H,1-2H3;5-6H,1-4,7-8H2;/p-1/t2*4-;5-,6-;/m001./s1
InChIKeyYTVCHQLWLNWKJK-PCJREDRESA-M
MW620.54 g/mol
LogP-0.32
Rot. Bonds2

About (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine

(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 54721273) has the molecular formula C20H29N2O8Pt- and a molecular weight of 620.54 g/mol. Its IUPAC name is (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine
PubChem CID54721273
Molecular FormulaC20H29N2O8Pt-
Molecular Weight620.54 g/mol
Exact Mass620.16
IUPAC Name(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESCC(=O)C1=C(O)[C@H](C)OC1=O.CC(=O)C1=C([O-])[C@H](C)OC1=O.N[C@@H]1CCCC[C@H]1N.[Pt]
InChIInChI=1S/2C7H8O4.C6H14N2.Pt/c2*1-3(8)5-6(9)4(2)11-7(5)10;7-5-3-1-2-4-6(5)8;/h2*4,9H,1-2H3;5-6H,1-4,7-8H2;/p-1/t2*4-;5-,6-;/m001./s1
InChIKeyYTVCHQLWLNWKJK-PCJREDRESA-M
XLogP-0.32
TPSA182.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.54
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine?
The IUPAC name of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine (CID 54721273) is (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine.
What is the SMILES notation for (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine?
The canonical SMILES for (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine is CC(=O)C1=C(O)[C@H](C)OC1=O.CC(=O)C1=C([O-])[C@H](C)OC1=O.N[C@@H]1CCCC[C@H]1N.[Pt].
What is the InChIKey of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine?
The InChIKey is YTVCHQLWLNWKJK-PCJREDRESA-M. The full InChI is InChI=1S/2C7H8O4.C6H14N2.Pt/c2*1-3(8)5-6(9)4(2)11-7(5)10;7-5-3-1-2-4-6(5)8;/h2*4,9H,1-2H3;5-6H,1-4,7-8H2;/p-1/t2*4-;5-,6-;/m001./s1.
What are the key properties of (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine?
(2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 620.54 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one;(2S)-4-acetyl-2-methyl-5-oxo-2H-furan-3-olate;platinum;trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 54721273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).