About 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate
8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate (PubChem CID 22123580) has the molecular formula C35H46O8S
and a molecular weight of 626.81 g/mol. Its IUPAC name is 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate |
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| PubChem CID | 22123580 |
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| Molecular Formula | C35H46O8S |
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| Molecular Weight | 626.81 g/mol |
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| Exact Mass | 626.29 |
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| IUPAC Name | 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate |
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| SMILES | COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C35H46O8S/c1-27-12-19-31(20-13-27)44(36,37)43-22-10-8-6-5-7-9-11-33-32-21-18-30(42-26-39-4)23-34(32)40-24-35(33,2)28-14-16-29(17-15-28)41-25-38-3/h12-21,23,33H,5-11,22,24-26H2,1-4H3 |
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| InChIKey | KEIIURYDFAWJEQ-UHFFFAOYSA-N |
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| XLogP | 7.53 |
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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 | 18 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.81 |
| LogP ≤ 5 | 7.53 |
| 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 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate?
The IUPAC name of 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate (CID 22123580) is 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate?
The InChIKey is KEIIURYDFAWJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O8S/c1-27-12-19-31(20-13-27)44(36,37)43-22-10-8-6-5-7-9-11-33-32-21-18-30(42-26-39-4)23-34(32)40-24-35(33,2)28-14-16-29(17-15-28)41-25-38-3/h12-21,23,33H,5-11,22,24-26H2,1-4H3.
What are the key properties of 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate?
8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate has a molecular weight of 626.81 g/mol, XLogP of 7.53, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22123580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).