(2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C33H34O6 — CID 99983839

About (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 99983839) has the molecular formula C33H34O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 99983839
• Molecular Formula: C33H34O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.24
• IUPAC Name: (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1
• InChI: InChI=1S/C33H34O6/c1-3-4-5-6-7-8-19-37-25-15-11-23(12-16-25)27-21-30(34)38-28-18-17-26-32(35)29(39-33(26)31(27)28)20-22-9-13-24(36-2)14-10-22/h9-18,20,27H,3-8,19,21H2,1-2H3/b29-20-/t27-/m0/s1
• InChIKey: LAPCPOIGNFZSLB-UTDXIZSJSA-N
• XLogP: 7.49
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 99983839) is (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1.

What is the InChIKey of (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is LAPCPOIGNFZSLB-UTDXIZSJSA-N. The full InChI is InChI=1S/C33H34O6/c1-3-4-5-6-7-8-19-37-25-15-11-23(12-16-25)27-21-30(34)38-28-18-17-26-32(35)29(39-33(26)31(27)28)20-22-9-13-24(36-2)14-10-22/h9-18,20,27H,3-8,19,21H2,1-2H3/b29-20-/t27-/m0/s1.

What are the key properties of (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 526.63 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 99983839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).