2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C34H28O10 — CID 71825726

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 71825726) has the molecular formula C34H28O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 71825726
• Molecular Formula: C34H28O10
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.17
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(CCOc2c(OC)cccc2C2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1
• InChI: InChI=1S/C34H28O10/c1-40-20-9-6-18(7-10-20)12-13-42-33-21(4-3-5-27(33)41-2)22-15-30(39)43-29-17-26(38)32-25(37)16-28(44-34(32)31(22)29)19-8-11-23(35)24(36)14-19/h3-11,14,16-17,22,35-36,38H,12-13,15H2,1-2H3
• InChIKey: VRLHVIVWHPGRFY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 71825726) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(CCOc2c(OC)cccc2C2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is VRLHVIVWHPGRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O10/c1-40-20-9-6-18(7-10-20)12-13-42-33-21(4-3-5-27(33)41-2)22-15-30(39)43-29-17-26(38)32-25(37)16-28(44-34(32)31(22)29)19-8-11-23(35)24(36)14-19/h3-11,14,16-17,22,35-36,38H,12-13,15H2,1-2H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 596.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-10-[3-methoxy-2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 71825726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).