1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C22H25NO5S — CID 67820275

About 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 67820275) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
• PubChem CID: 67820275
• Molecular Formula: C22H25NO5S
• Molecular Weight: 415.51 g/mol
• Exact Mass: 415.15
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
• SMILES: Cc1ccccc1S(=O)(=O)c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2
• InChI: InChI=1S/C22H25NO5S/c1-14-7-4-5-8-18(14)29(26,27)15-10-11-17-16(13-15)20(21(25)22(2,3)28-17)23-12-6-9-19(23)24/h4-5,7-8,10-11,13,20-21,25H,6,9,12H2,1-3H3/t20-,21+/m1/s1
• InChIKey: AMURRFJUYCWJTO-RTWAWAEBSA-N
• XLogP: 3.02
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?

The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 67820275) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is Cc1ccccc1S(=O)(=O)c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2.

What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?

The InChIKey is AMURRFJUYCWJTO-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-14-7-4-5-8-18(14)29(26,27)15-10-11-17-16(13-15)20(21(25)22(2,3)28-17)23-12-6-9-19(23)24/h4-5,7-8,10-11,13,20-21,25H,6,9,12H2,1-3H3/t20-,21+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 415.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 67820275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).