(2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C33H26O8 — CID 124877511

About (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 124877511) has the molecular formula C33H26O8 and a molecular weight of 550.56 g/mol. Its IUPAC name is (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 124877511
• Molecular Formula: C33H26O8
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.16
• IUPAC Name: (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1OCCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C33H26O8/c1-36-28-16-20(5-8-26(28)39-13-10-19-4-7-25-21(15-19)11-14-38-25)24-18-30(34)40-27-9-6-23-32(35)29(41-33(23)31(24)27)17-22-3-2-12-37-22/h2-9,12,15-17,24H,10-11,13-14,18H2,1H3/b29-17-/t24-/m0/s1
• InChIKey: IKNIQWSXJGDUNE-WYDFGVIMSA-N
• XLogP: 5.90
• TPSA: 93.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'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,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 124877511) is (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1OCCc1ccc2c(c1)CCO2.

What is the InChIKey of (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is IKNIQWSXJGDUNE-WYDFGVIMSA-N. The full InChI is InChI=1S/C33H26O8/c1-36-28-16-20(5-8-26(28)39-13-10-19-4-7-25-21(15-19)11-14-38-25)24-18-30(34)40-27-9-6-23-32(35)29(41-33(23)31(24)27)17-22-3-2-12-37-22/h2-9,12,15-17,24H,10-11,13-14,18H2,1H3/b29-17-/t24-/m0/s1.

What are the key properties of (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 550.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,9S)-9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-2-(furan-2-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 124877511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).