(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine

C22H32N2O9Pt+2 — CID 71537043

About (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 71537043) has the molecular formula C22H32N2O9Pt+2 and a molecular weight of 663.58 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine
• PubChem CID: 71537043
• Molecular Formula: C22H32N2O9Pt+2
• Molecular Weight: 663.58 g/mol
• Exact Mass: 663.17
• IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine
• SMILES: N[C@@H]1CCCC[C@H]1N.O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O.[Pt+2]
• InChI: InChI=1S/C16H18O9.C6H14N2.Pt/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;7-5-3-1-2-4-6(5)8;/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);5-6H,1-4,7-8H2;/q;;+2/b4-2+;;/t11-,12-,14-,16+;5-,6-;/m11./s1
• InChIKey: ZQJFEUDAPZNBSK-FSBDBSDHSA-N
• XLogP: -0.43
• TPSA: 216.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.58
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?

The IUPAC name of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine (CID 71537043) is (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine.

What is the SMILES notation for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?

The canonical SMILES for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@H]1N.O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O.[Pt+2].

What is the InChIKey of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?

The InChIKey is ZQJFEUDAPZNBSK-FSBDBSDHSA-N. The full InChI is InChI=1S/C16H18O9.C6H14N2.Pt/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;7-5-3-1-2-4-6(5)8;/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);5-6H,1-4,7-8H2;/q;;+2/b4-2+;;/t11-,12-,14-,16+;5-,6-;/m11./s1.

What are the key properties of (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine?

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 663.58 g/mol, XLogP of -0.43, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;platinum(2+);trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 71537043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).