About 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate
9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate (PubChem CID 15481760) has the molecular formula C36H48O8S
and a molecular weight of 640.84 g/mol. Its IUPAC name is 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate |
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| PubChem CID | 15481760 |
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| Molecular Formula | C36H48O8S |
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| Molecular Weight | 640.84 g/mol |
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| Exact Mass | 640.31 |
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| IUPAC Name | 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate |
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| SMILES | COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C36H48O8S/c1-28-13-20-32(21-14-28)45(37,38)44-23-11-9-7-5-6-8-10-12-34-33-22-19-31(43-27-40-4)24-35(33)41-25-36(34,2)29-15-17-30(18-16-29)42-26-39-3/h13-22,24,34H,5-12,23,25-27H2,1-4H3 |
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| InChIKey | GZQDZORHUUGKHA-UHFFFAOYSA-N |
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| XLogP | 7.92 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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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 | 640.84 |
| LogP ≤ 5 | 7.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate?
The IUPAC name of 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate (CID 15481760) is 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate?
The canonical SMILES for 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate?
The InChIKey is GZQDZORHUUGKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O8S/c1-28-13-20-32(21-14-28)45(37,38)44-23-11-9-7-5-6-8-10-12-34-33-22-19-31(43-27-40-4)24-35(33)41-25-36(34,2)29-15-17-30(18-16-29)42-26-39-3/h13-22,24,34H,5-12,23,25-27H2,1-4H3.
What are the key properties of 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate?
9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate has a molecular weight of 640.84 g/mol, XLogP of 7.92, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]nonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15481760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).