2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C26H30O15 — CID 163180432

About 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 163180432) has the molecular formula C26H30O15 and a molecular weight of 582.51 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• PubChem CID: 163180432
• Molecular Formula: C26H30O15
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)=C2
• InChI: InChI=1S/C26H30O15/c27-10-4-13(29)11-6-17(24(39-16(11)5-10)9-1-2-12(28)14(30)3-9)40-26-23(36)21(34)20(33)18(41-26)8-38-25-22(35)19(32)15(31)7-37-25/h1-6,15,18-36H,7-8H2
• InChIKey: YWYMRIGLHZWAHP-UHFFFAOYSA-N
• XLogP: -1.74
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 163180432) is 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)=C2.

What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The InChIKey is YWYMRIGLHZWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O15/c27-10-4-13(29)11-6-17(24(39-16(11)5-10)9-1-2-12(28)14(30)3-9)40-26-23(36)21(34)20(33)18(41-26)8-38-25-22(35)19(32)15(31)7-37-25/h1-6,15,18-36H,7-8H2.

What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 582.51 g/mol, XLogP of -1.74, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 163180432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).