About [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538701) has the molecular formula C28H32O10S2
and a molecular weight of 592.69 g/mol. Its IUPAC name is [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538701 |
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| Molecular Formula | C28H32O10S2 |
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| Molecular Weight | 592.69 g/mol |
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| Exact Mass | 592.14 |
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| IUPAC Name | [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate |
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| SMILES | COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(CO)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1 |
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| InChI | InChI=1S/C28H32O10S2/c1-18(2)13-14-36-24-12-9-20(15-25(24)38-40(6,32)33)27-23(17-29)28(35-4)22(16-26(27)34-3)19-7-10-21(11-8-19)37-39(5,30)31/h7-13,15-16,29H,14,17H2,1-6H3 |
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| InChIKey | DDDGHNWUNGGWFI-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 134.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.69 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (CID 23538701) is [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(CO)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is DDDGHNWUNGGWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O10S2/c1-18(2)13-14-36-24-12-9-20(15-25(24)38-40(6,32)33)27-23(17-29)28(35-4)22(16-26(27)34-3)19-7-10-21(11-8-19)37-39(5,30)31/h7-13,15-16,29H,14,17H2,1-6H3.
What are the key properties of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 592.69 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).