[(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate

C26H48O5Si — CID 101085214

About [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate

[(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 101085214) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate
• PubChem CID: 101085214
• Molecular Formula: C26H48O5Si
• Molecular Weight: 468.75 g/mol
• Exact Mass: 468.33
• IUPAC Name: [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate
• SMILES: CC[Si](CC)(CC)O[C@@H]1C[C@](OC)([C@@H](C)C#CCOC(=O)C(C)(C)C)O[C@H](C(C)C)[C@H]1C
• InChI: InChI=1S/C26H48O5Si/c1-12-32(13-2,14-3)31-22-18-26(28-11,30-23(19(4)5)21(22)7)20(6)16-15-17-29-24(27)25(8,9)10/h19-23H,12-14,17-18H2,1-11H3/t20-,21-,22+,23+,26+/m0/s1
• InChIKey: BBWHBVIZPMYVHR-NDRZJSJOSA-N
• XLogP: 6.03
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate (CID 101085214) is [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@@H]1C[C@](OC)([C@@H](C)C#CCOC(=O)C(C)(C)C)O[C@H](C(C)C)[C@H]1C.

What is the InChIKey of [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?

The InChIKey is BBWHBVIZPMYVHR-NDRZJSJOSA-N. The full InChI is InChI=1S/C26H48O5Si/c1-12-32(13-2,14-3)31-22-18-26(28-11,30-23(19(4)5)21(22)7)20(6)16-15-17-29-24(27)25(8,9)10/h19-23H,12-14,17-18H2,1-11H3/t20-,21-,22+,23+,26+/m0/s1.

What are the key properties of [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate?

[(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 468.75 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]pent-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101085214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).