About [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate (PubChem CID 21304652) has the molecular formula C29H29ClO6
and a molecular weight of 509.00 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate.
Molecular Properties
| Compound Name | [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate |
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| PubChem CID | 21304652 |
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| Molecular Formula | C29H29ClO6 |
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| Molecular Weight | 509.00 g/mol |
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| Exact Mass | 508.17 |
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| IUPAC Name | [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate |
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| SMILES | C#COC1CCC2(CC1)OC(=O)C(c1c(C)cc(-c3ccc(Cl)cc3)cc1C)=C2OC(=O)OC(C)C |
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| InChI | InChI=1S/C29H29ClO6/c1-6-33-23-11-13-29(14-12-23)26(35-28(32)34-17(2)3)25(27(31)36-29)24-18(4)15-21(16-19(24)5)20-7-9-22(30)10-8-20/h1,7-10,15-17,23H,11-14H2,2-5H3 |
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| InChIKey | RASFXJXEELNKJS-UHFFFAOYSA-N |
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| XLogP | 6.74 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.00 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate?
The IUPAC name of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate (CID 21304652) is [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate?
The canonical SMILES for [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate is C#COC1CCC2(CC1)OC(=O)C(c1c(C)cc(-c3ccc(Cl)cc3)cc1C)=C2OC(=O)OC(C)C.
What is the InChIKey of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate?
The InChIKey is RASFXJXEELNKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO6/c1-6-33-23-11-13-29(14-12-23)26(35-28(32)34-17(2)3)25(27(31)36-29)24-18(4)15-21(16-19(24)5)20-7-9-22(30)10-8-20/h1,7-10,15-17,23H,11-14H2,2-5H3.
What are the key properties of [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate?
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate has a molecular weight of 509.00 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate is sourced from PubChem (CID 21304652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).