potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate

C31H44KO11P — CID 174799819

About potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate

potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate (PubChem CID 174799819) has the molecular formula C31H44KO11P and a molecular weight of 662.75 g/mol. Its IUPAC name is potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate.

Molecular Properties

• Compound Name: potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate
• PubChem CID: 174799819
• Molecular Formula: C31H44KO11P
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.23
• IUPAC Name: potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.[K+]
• InChI: InChI=1S/C16H35O4P.C15H10O7.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h2-16H2,1H3,(H2,17,18,19);1-5,16-19,21H;/q;;+1/p-1
• InChIKey: COACMJOEOBYZLP-UHFFFAOYSA-M
• XLogP: 3.94
• TPSA: 200.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate?

The IUPAC name of potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate (CID 174799819) is potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate.

What is the SMILES notation for potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate?

The canonical SMILES for potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.[K+].

What is the InChIKey of potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate?

The InChIKey is COACMJOEOBYZLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.C15H10O7.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h2-16H2,1H3,(H2,17,18,19);1-5,16-19,21H;/q;;+1/p-1.

What are the key properties of potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate?

potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate has a molecular weight of 662.75 g/mol, XLogP of 3.94, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hexadecyl hydrogen phosphate is sourced from PubChem (CID 174799819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).