2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol

C17H18O8 — CID 54127670

About 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol (PubChem CID 54127670) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol
• PubChem CID: 54127670
• Molecular Formula: C17H18O8
• Molecular Weight: 350.32 g/mol
• Exact Mass: 350.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol
• SMILES: OCCOC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
• InChI: InChI=1S/C17H18O8/c18-3-4-24-17(9-1-2-12(20)14(22)5-9)16(23)8-11-13(21)6-10(19)7-15(11)25-17/h1-2,5-7,16,18-23H,3-4,8H2
• InChIKey: NSDAPWLLTHNBJQ-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.32
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol (CID 54127670) is 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol is OCCOC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol?

The InChIKey is NSDAPWLLTHNBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O8/c18-3-4-24-17(9-1-2-12(20)14(22)5-9)16(23)8-11-13(21)6-10(19)7-15(11)25-17/h1-2,5-7,16,18-23H,3-4,8H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol?

2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol has a molecular weight of 350.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol is sourced from PubChem (CID 54127670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).