2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C27H20O11 — CID 75492356

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 75492356) has the molecular formula C27H20O11 and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 75492356
• Molecular Formula: C27H20O11
• Molecular Weight: 520.45 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCCO2
• InChI: InChI=1S/C27H20O11/c1-34-18-7-12(8-19-26(18)36-5-4-35-19)13-9-20(31)37-17-10-16(30)22-23(32)24(33)25(38-27(22)21(13)17)11-2-3-14(28)15(29)6-11/h2-3,6-8,10,13,28-30,33H,4-5,9H2,1H3
• InChIKey: YLHHCCBVNKFBIW-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 165.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 75492356) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCCO2.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is YLHHCCBVNKFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O11/c1-34-18-7-12(8-19-26(18)36-5-4-35-19)13-9-20(31)37-17-10-16(30)22-23(32)24(33)25(38-27(22)21(13)17)11-2-3-14(28)15(29)6-11/h2-3,6-8,10,13,28-30,33H,4-5,9H2,1H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 520.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 75492356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).