(1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine

C20H28N2O8Pt — CID 137234520

IUPAC(1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESC/C([O-])=C1/C(=O)O[C@@H](C)C1=O.C/C([O-])=C1\C(=O)O[C@@H](C)C1=O.N[C@@H]1CCCC[C@H]1N.[Pt+2]
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*4,8H,1-2H3;5-6H,1-4,7-8H2;/q;;;+2/p-2/b5-3+;5-3-;;/t2*4-;5-,6-;/m001./s1
InChIKeyOXHVXQAFHIVEMQ-SHABBRNHSA-L
MW619.53 g/mol
LogP-1.52
Rot. Bonds

About (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine

(1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 137234520) has the molecular formula C20H28N2O8Pt and a molecular weight of 619.53 g/mol. Its IUPAC name is (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine
PubChem CID137234520
Molecular FormulaC20H28N2O8Pt
Molecular Weight619.53 g/mol
Exact Mass619.15
IUPAC Name(1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESC/C([O-])=C1/C(=O)O[C@@H](C)C1=O.C/C([O-])=C1\C(=O)O[C@@H](C)C1=O.N[C@@H]1CCCC[C@H]1N.[Pt+2]
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*4,8H,1-2H3;5-6H,1-4,7-8H2;/q;;;+2/p-2/b5-3+;5-3-;;/t2*4-;5-,6-;/m001./s1
InChIKeyOXHVXQAFHIVEMQ-SHABBRNHSA-L
XLogP-1.52
TPSA184.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.53
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?
The IUPAC name of (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine (CID 137234520) is (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine.
What is the SMILES notation for (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?
The canonical SMILES for (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine is C/C([O-])=C1/C(=O)O[C@@H](C)C1=O.C/C([O-])=C1\C(=O)O[C@@H](C)C1=O.N[C@@H]1CCCC[C@H]1N.[Pt+2].
What is the InChIKey of (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?
The InChIKey is OXHVXQAFHIVEMQ-SHABBRNHSA-L. 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*4,8H,1-2H3;5-6H,1-4,7-8H2;/q;;;+2/p-2/b5-3+;5-3-;;/t2*4-;5-,6-;/m001./s1.
What are the key properties of (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?
(1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 619.53 g/mol, XLogP of -1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;(1E)-1-[(5S)-5-methyl-2,4-dioxooxolan-3-ylidene]ethanolate;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 137234520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).