(2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one

C31H45NO4SSi — CID 135023385

About (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one

(2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one (PubChem CID 135023385) has the molecular formula C31H45NO4SSi and a molecular weight of 555.86 g/mol. Its IUPAC name is (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one.

Molecular Properties

• Compound Name: (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one
• PubChem CID: 135023385
• Molecular Formula: C31H45NO4SSi
• Molecular Weight: 555.86 g/mol
• Exact Mass: 555.28
• IUPAC Name: (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one
• SMILES: C[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H45NO4SSi/c1-23(34-21-26-16-12-9-13-17-26)18-19-28(36-38(6,7)31(3,4)5)24(2)29(33)32-27(22-35-30(32)37)20-25-14-10-8-11-15-25/h8-17,23-24,27-28H,18-22H2,1-7H3/t23-,24+,27+,28-/m1/s1
• InChIKey: PBFFGCGTJZZDBC-YFQNEARWSA-N
• XLogP: 7.15
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.86
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one?

The IUPAC name of (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one (CID 135023385) is (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one.

What is the SMILES notation for (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one?

The canonical SMILES for (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one is C[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)OCc1ccccc1.

What is the InChIKey of (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one?

The InChIKey is PBFFGCGTJZZDBC-YFQNEARWSA-N. The full InChI is InChI=1S/C31H45NO4SSi/c1-23(34-21-26-16-12-9-13-17-26)18-19-28(36-38(6,7)31(3,4)5)24(2)29(33)32-27(22-35-30(32)37)20-25-14-10-8-11-15-25/h8-17,23-24,27-28H,18-22H2,1-7H3/t23-,24+,27+,28-/m1/s1.

What are the key properties of (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one?

(2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one has a molecular weight of 555.86 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyheptan-1-one is sourced from PubChem (CID 135023385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).