10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C26H18O9 — CID 91637654

About 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 91637654) has the molecular formula C26H18O9 and a molecular weight of 474.42 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 91637654
• Molecular Formula: C26H18O9
• Molecular Weight: 474.42 g/mol
• Exact Mass: 474.10
• IUPAC Name: 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)C(c2ccc3c(c2)OCO3)CC(=O)O4)cc1O
• InChI: InChI=1S/C26H18O9/c1-31-18-4-3-13(6-15(18)27)20-9-16(28)25-17(29)10-22-24(26(25)35-20)14(8-23(30)34-22)12-2-5-19-21(7-12)33-11-32-19/h2-7,9-10,14,27,29H,8,11H2,1H3
• InChIKey: ZFNCQRPYJQKJEY-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.42
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 91637654) is 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)C(c2ccc3c(c2)OCO3)CC(=O)O4)cc1O.

What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is ZFNCQRPYJQKJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O9/c1-31-18-4-3-13(6-15(18)27)20-9-16(28)25-17(29)10-22-24(26(25)35-20)14(8-23(30)34-22)12-2-5-19-21(7-12)33-11-32-19/h2-7,9-10,14,27,29H,8,11H2,1H3.

What are the key properties of 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 474.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 91637654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).