About [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate
[5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate (PubChem CID 166057331) has the molecular formula C28H29O7PS
and a molecular weight of 540.57 g/mol. Its IUPAC name is [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate |
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| PubChem CID | 166057331 |
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| Molecular Formula | C28H29O7PS |
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| Molecular Weight | 540.57 g/mol |
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| Exact Mass | 540.14 |
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| IUPAC Name | [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate |
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| SMILES | COC1(c2ccc(-c3ccc(-c4ccccc4)s3)c(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3 |
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| InChI | InChI=1S/C28H29O7PS/c1-32-28(27(34-35-28)21-12-17-11-18(14-21)15-22(27)13-17)20-7-8-23(24(16-20)33-36(29,30)31)26-10-9-25(37-26)19-5-3-2-4-6-19/h2-10,16-18,21-22H,11-15H2,1H3,(H2,29,30,31) |
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| InChIKey | BNYZDHSRTBCQNJ-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 94.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.57 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate (CID 166057331) is [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate is COC1(c2ccc(-c3ccc(-c4ccccc4)s3)c(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate?
The InChIKey is BNYZDHSRTBCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O7PS/c1-32-28(27(34-35-28)21-12-17-11-18(14-21)15-22(27)13-17)20-7-8-23(24(16-20)33-36(29,30)31)26-10-9-25(37-26)19-5-3-2-4-6-19/h2-10,16-18,21-22H,11-15H2,1H3,(H2,29,30,31).
What are the key properties of [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate?
[5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate has a molecular weight of 540.57 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 166057331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).