(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C29H22O9 — CID 110207771

About (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 110207771) has the molecular formula C29H22O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 110207771
• Molecular Formula: C29H22O9
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.13
• IUPAC Name: (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1cc(C2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc2c1OCCO2
• InChI: InChI=1S/C29H22O9/c1-32-23-12-16(13-24-29(23)36-9-8-35-24)18-14-25(30)37-20-5-3-17-27(31)22(38-28(17)26(18)20)11-15-2-4-19-21(10-15)34-7-6-33-19/h2-5,10-13,18H,6-9,14H2,1H3/b22-11-
• InChIKey: RVUFHZXAZCWABZ-JJFYIABZSA-N
• XLogP: 4.29
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 110207771) is (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cc(C2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc2c1OCCO2.

What is the InChIKey of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is RVUFHZXAZCWABZ-JJFYIABZSA-N. The full InChI is InChI=1S/C29H22O9/c1-32-23-12-16(13-24-29(23)36-9-8-35-24)18-14-25(30)37-20-5-3-17-27(31)22(38-28(17)26(18)20)11-15-2-4-19-21(10-15)34-7-6-33-19/h2-5,10-13,18H,6-9,14H2,1H3/b22-11-.

What are the key properties of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 514.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 110207771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).