About benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 59159665) has the molecular formula C31H30ClNO7S
and a molecular weight of 596.10 g/mol. Its IUPAC name is benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate.
Molecular Properties
| Compound Name | benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate |
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| PubChem CID | 59159665 |
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| Molecular Formula | C31H30ClNO7S |
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| Molecular Weight | 596.10 g/mol |
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| Exact Mass | 595.14 |
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| IUPAC Name | benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate |
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| SMILES | Cc1cc(-c2cccc(CS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)OCc3ccccc3)CC2)OC1=O |
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| InChI | InChI=1S/C31H30ClNO7S/c1-20-15-25(23-10-6-9-22(16-23)19-41(2,37)38)26(32)17-24(20)27-28(34)31(40-29(27)35)11-13-33(14-12-31)30(36)39-18-21-7-4-3-5-8-21/h3-10,15-17,34H,11-14,18-19H2,1-2H3 |
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| InChIKey | BJMRESIWBNNFTN-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 110.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.10 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate (CID 59159665) is benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate is Cc1cc(-c2cccc(CS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)OCc3ccccc3)CC2)OC1=O.
What is the InChIKey of benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is BJMRESIWBNNFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO7S/c1-20-15-25(23-10-6-9-22(16-23)19-41(2,37)38)26(32)17-24(20)27-28(34)31(40-29(27)35)11-13-33(14-12-31)30(36)39-18-21-7-4-3-5-8-21/h3-10,15-17,34H,11-14,18-19H2,1-2H3.
What are the key properties of benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 596.10 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-chloro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 59159665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).