(2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one

C28H45NO3S2Si — CID 24884889

About (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one

(2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one (PubChem CID 24884889) has the molecular formula C28H45NO3S2Si and a molecular weight of 535.89 g/mol. Its IUPAC name is (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one.

Molecular Properties

• Compound Name: (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one
• PubChem CID: 24884889
• Molecular Formula: C28H45NO3S2Si
• Molecular Weight: 535.89 g/mol
• Exact Mass: 535.26
• IUPAC Name: (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one
• SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C28H45NO3S2Si/c1-10-24(32-35(8,9)28(5,6)7)19(2)16-20(3)25(30)21(4)26(31)29-23(18-34-27(29)33)17-22-14-12-11-13-15-22/h10-15,19-21,23-25,30H,1,16-18H2,2-9H3/t19-,20+,21-,23+,24-,25+/m1/s1
• InChIKey: AEESZBOITFXOLU-JGIPNCKBSA-N
• XLogP: 6.69
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one?

The IUPAC name of (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one (CID 24884889) is (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one.

What is the SMILES notation for (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one?

The canonical SMILES for (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.

What is the InChIKey of (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one?

The InChIKey is AEESZBOITFXOLU-JGIPNCKBSA-N. The full InChI is InChI=1S/C28H45NO3S2Si/c1-10-24(32-35(8,9)28(5,6)7)19(2)16-20(3)25(30)21(4)26(31)29-23(18-34-27(29)33)17-22-14-12-11-13-15-22/h10-15,19-21,23-25,30H,1,16-18H2,2-9H3/t19-,20+,21-,23+,24-,25+/m1/s1.

What are the key properties of (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one?

(2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one has a molecular weight of 535.89 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,6R,7R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethylnon-8-en-1-one is sourced from PubChem (CID 24884889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).