About [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate
[5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 58784416) has the molecular formula C32H41FO9S
and a molecular weight of 620.74 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate.
Molecular Properties
| Compound Name | [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate |
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| PubChem CID | 58784416 |
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| Molecular Formula | C32H41FO9S |
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| Molecular Weight | 620.74 g/mol |
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| Exact Mass | 620.25 |
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| IUPAC Name | [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate |
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| SMILES | COC1C(OC(=O)c2ccccc2)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C |
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| InChI | InChI=1S/C32H41FO9S/c1-18-23(25(37-7)27(28(33)38-18)43-21-16-12-9-13-17-21)41-30-26(42-31(35)32(3,4)5)24(36-6)22(19(2)39-30)40-29(34)20-14-10-8-11-15-20/h8-19,22-28,30H,1-7H3 |
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| InChIKey | ISDRVXZHEXBKSX-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 98.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.74 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate (CID 58784416) is [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate is COC1C(OC(=O)c2ccccc2)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is ISDRVXZHEXBKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FO9S/c1-18-23(25(37-7)27(28(33)38-18)43-21-16-12-9-13-17-21)41-30-26(42-31(35)32(3,4)5)24(36-6)22(19(2)39-30)40-29(34)20-14-10-8-11-15-20/h8-19,22-28,30H,1-7H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
[5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 620.74 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 58784416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).