(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C29H33NO4S — CID 11202681

About (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11202681) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 11202681
• Molecular Formula: C29H33NO4S
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.21
• IUPAC Name: (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: COCO[C@@H](c1ccccc1)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
• InChI: InChI=1S/C29H33NO4S/c1-21(2)26-29(23-16-10-6-11-17-23,24-18-12-7-13-19-24)34-28(31)30(26)27(35-4)25(33-20-32-3)22-14-8-5-9-15-22/h5-19,21,25-27H,20H2,1-4H3/t25-,26-,27-/m0/s1
• InChIKey: FUBBJNZSLHDWKG-QKDODKLFSA-N
• XLogP: 6.46
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11202681) is (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is COCO[C@@H](c1ccccc1)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is FUBBJNZSLHDWKG-QKDODKLFSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-21(2)26-29(23-16-10-6-11-17-23,24-18-12-7-13-19-24)34-28(31)30(26)27(35-4)25(33-20-32-3)22-14-8-5-9-15-22/h5-19,21,25-27H,20H2,1-4H3/t25-,26-,27-/m0/s1.

What are the key properties of (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 491.65 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11202681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).