[6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate

C26H28O14 — CID 162982183

About [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate

[6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate (PubChem CID 162982183) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate
• PubChem CID: 162982183
• Molecular Formula: C26H28O14
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCC1OC(Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2O)C(O)C(O)C1O
• InChI: InChI=1S/C26H28O14/c1-3-9(2)25(36)37-8-15-18(30)21(33)23(35)26(40-15)39-14-7-13-16(19(31)17(14)29)20(32)22(34)24(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,18,21,23,26-31,33-35H,3,8H2,1-2H3
• InChIKey: GVNUPGMSEOVBKE-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate?

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate (CID 162982183) is [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate.

What is the SMILES notation for [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate?

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OCC1OC(Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate?

The InChIKey is GVNUPGMSEOVBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O14/c1-3-9(2)25(36)37-8-15-18(30)21(33)23(35)26(40-15)39-14-7-13-16(19(31)17(14)29)20(32)22(34)24(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,18,21,23,26-31,33-35H,3,8H2,1-2H3.

What are the key properties of [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate?

[6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate has a molecular weight of 564.50 g/mol, XLogP of 0.76, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 162982183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).