About 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate
10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate (PubChem CID 23538006) has the molecular formula C37H50O8S
and a molecular weight of 654.87 g/mol. Its IUPAC name is 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate |
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| PubChem CID | 23538006 |
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| Molecular Formula | C37H50O8S |
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| Molecular Weight | 654.87 g/mol |
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| Exact Mass | 654.32 |
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| IUPAC Name | 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate |
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| SMILES | COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C37H50O8S/c1-29-14-21-33(22-15-29)46(38,39)45-24-12-10-8-6-5-7-9-11-13-35-34-23-20-32(44-28-41-4)25-36(34)42-26-37(35,2)30-16-18-31(19-17-30)43-27-40-3/h14-23,25,35H,5-13,24,26-28H2,1-4H3 |
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| InChIKey | WWVCCXDFGIMPTF-UHFFFAOYSA-N |
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| XLogP | 8.31 |
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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 | 20 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.87 |
| LogP ≤ 5 | 8.31 |
| 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 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate?
The IUPAC name of 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate (CID 23538006) is 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate.
What is the SMILES notation for 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate?
The canonical SMILES for 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate?
The InChIKey is WWVCCXDFGIMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O8S/c1-29-14-21-33(22-15-29)46(38,39)45-24-12-10-8-6-5-7-9-11-13-35-34-23-20-32(44-28-41-4)25-36(34)42-26-37(35,2)30-16-18-31(19-17-30)43-27-40-3/h14-23,25,35H,5-13,24,26-28H2,1-4H3.
What are the key properties of 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate?
10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate has a molecular weight of 654.87 g/mol, XLogP of 8.31, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]decyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23538006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).