dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate

C21H21NO8 — CID 8892830

About dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate

dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate (PubChem CID 8892830) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate
• PubChem CID: 8892830
• Molecular Formula: C21H21NO8
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.13
• IUPAC Name: dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc(C(=O)OC)c1
• InChI: InChI=1S/C21H21NO8/c1-28-20(26)12-9-13(21(27)29-2)11-14(10-12)30-17(23)7-8-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,9-11,15-16H,5-8H2,1-2H3/t15-,16-/m0/s1
• InChIKey: XDPWQEWTHINXFL-HOTGVXAUSA-N
• XLogP: 1.51
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate (CID 8892830) is dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate?

The InChIKey is XDPWQEWTHINXFL-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21NO8/c1-28-20(26)12-9-13(21(27)29-2)11-14(10-12)30-17(23)7-8-22-18(24)15-5-3-4-6-16(15)19(22)25/h3-4,9-11,15-16H,5-8H2,1-2H3/t15-,16-/m0/s1.

What are the key properties of dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate?

dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 8892830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).