5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C33H46O7 — CID 139987105

About 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 139987105) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
• PubChem CID: 139987105
• Molecular Formula: C33H46O7
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.32
• IUPAC Name: 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
• SMILES: CCCCCCCCCCCCCCCCOC1C2C(=O)OC(=O)C2c2cc(C)ccc2C1C1CC(=O)OC1=O
• InChI: InChI=1S/C33H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-38-30-27(25-21-26(34)39-31(25)35)23-18-17-22(2)20-24(23)28-29(30)33(37)40-32(28)36/h17-18,20,25,27-30H,3-16,19,21H2,1-2H3
• InChIKey: FUNJXYJYQZHDGC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 139987105) is 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is CCCCCCCCCCCCCCCCOC1C2C(=O)OC(=O)C2c2cc(C)ccc2C1C1CC(=O)OC1=O.

What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

The InChIKey is FUNJXYJYQZHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-38-30-27(25-21-26(34)39-31(25)35)23-18-17-22(2)20-24(23)28-29(30)33(37)40-32(28)36/h17-18,20,25,27-30H,3-16,19,21H2,1-2H3.

What are the key properties of 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?

5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 554.72 g/mol, XLogP of 6.83, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 139987105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).