3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate

C27H44NO10P — CID 138710669

About 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate

3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate (PubChem CID 138710669) has the molecular formula C27H44NO10P and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 138710669
• Molecular Formula: C27H44NO10P
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.27
• IUPAC Name: 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate
• SMILES: C=CC1(COCCCCCCCCCCCOP(=O)(O)O)OCC2C(=O)N(CCCOC(=O)C(=C)C)C(=O)C21
• InChI: InChI=1S/C27H44NO10P/c1-4-27(20-35-16-12-10-8-6-5-7-9-11-13-18-38-39(32,33)34)23-22(19-37-27)24(29)28(25(23)30)15-14-17-36-26(31)21(2)3/h4,22-23H,1-2,5-20H2,3H3,(H2,32,33,34)
• InChIKey: CPGTZKPROPVWTF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate (CID 138710669) is 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate is C=CC1(COCCCCCCCCCCCOP(=O)(O)O)OCC2C(=O)N(CCCOC(=O)C(=C)C)C(=O)C21.

What is the InChIKey of 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate?

The InChIKey is CPGTZKPROPVWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44NO10P/c1-4-27(20-35-16-12-10-8-6-5-7-9-11-13-18-38-39(32,33)34)23-22(19-37-27)24(29)28(25(23)30)15-14-17-36-26(31)21(2)3/h4,22-23H,1-2,5-20H2,3H3,(H2,32,33,34).

What are the key properties of 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate?

3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate has a molecular weight of 573.62 g/mol, XLogP of 3.69, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethenyl-4,6-dioxo-3-(11-phosphonooxyundecoxymethyl)-3a,6a-dihydro-1H-furo[3,4-c]pyrrol-5-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138710669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).