2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol

C30H28O14 — CID 25006151

About 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol

2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol (PubChem CID 25006151) has the molecular formula C30H28O14 and a molecular weight of 612.54 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol
• PubChem CID: 25006151
• Molecular Formula: C30H28O14
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.15
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol
• SMILES: COc1cc(C2Oc3cc(OCC(Oc4cc(O)cc(O)c4O)c4cc(O)c(O)c(O)c4)cc(O)c3C(O)C2O)ccc1O
• InChI: InChI=1S/C30H28O14/c1-41-21-6-12(2-3-16(21)32)30-29(40)28(39)25-17(33)9-15(10-22(25)44-30)42-11-24(13-4-18(34)26(37)19(35)5-13)43-23-8-14(31)7-20(36)27(23)38/h2-10,24,28-40H,11H2,1H3
• InChIKey: AHAIAEBLOGKATC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol?

The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol (CID 25006151) is 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol.

What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol?

The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol is COc1cc(C2Oc3cc(OCC(Oc4cc(O)cc(O)c4O)c4cc(O)c(O)c(O)c4)cc(O)c3C(O)C2O)ccc1O.

What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol?

The InChIKey is AHAIAEBLOGKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O14/c1-41-21-6-12(2-3-16(21)32)30-29(40)28(39)25-17(33)9-15(10-22(25)44-30)42-11-24(13-4-18(34)26(37)19(35)5-13)43-23-8-14(31)7-20(36)27(23)38/h2-10,24,28-40H,11H2,1H3.

What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol?

2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol has a molecular weight of 612.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol is sourced from PubChem (CID 25006151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).