About [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate
[3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 54226512) has the molecular formula C37H44O8
and a molecular weight of 616.75 g/mol. Its IUPAC name is [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate.
Molecular Properties
| Compound Name | [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate |
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| PubChem CID | 54226512 |
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| Molecular Formula | C37H44O8 |
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| Molecular Weight | 616.75 g/mol |
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| Exact Mass | 616.30 |
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| IUPAC Name | [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate |
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| SMILES | O=C(OCC(COC(=O)C1=CC2CCC1C2)(COC(=O)C1=CC2CCC1C2)COC(=O)C1=CC2CCC1C2)C1=CC2CCC1C2 |
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| InChI | InChI=1S/C37H44O8/c38-33(29-13-21-1-5-25(29)9-21)42-17-37(18-43-34(39)30-14-22-2-6-26(30)10-22,19-44-35(40)31-15-23-3-7-27(31)11-23)20-45-36(41)32-16-24-4-8-28(32)12-24/h13-16,21-28H,1-12,17-20H2 |
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| InChIKey | QGFSVBAMYXNNIO-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.75 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 54226512) is [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate is O=C(OCC(COC(=O)C1=CC2CCC1C2)(COC(=O)C1=CC2CCC1C2)COC(=O)C1=CC2CCC1C2)C1=CC2CCC1C2.
What is the InChIKey of [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is QGFSVBAMYXNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O8/c38-33(29-13-21-1-5-25(29)9-21)42-17-37(18-43-34(39)30-14-22-2-6-26(30)10-22,19-44-35(40)31-15-23-3-7-27(31)11-23)20-45-36(41)32-16-24-4-8-28(32)12-24/h13-16,21-28H,1-12,17-20H2.
What are the key properties of [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate?
[3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 616.75 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)-2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54226512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).