(2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid

C22H44O5Si — CID 58901295

About (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid

(2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid (PubChem CID 58901295) has the molecular formula C22H44O5Si and a molecular weight of 416.68 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid
• PubChem CID: 58901295
• Molecular Formula: C22H44O5Si
• Molecular Weight: 416.68 g/mol
• Exact Mass: 416.30
• IUPAC Name: (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid
• SMILES: CC(C)[C@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(C)C)C(=O)O
• InChI: InChI=1S/C22H44O5Si/c1-13(2)18(11)19(12-20(23)26-21(14(3)4)22(24)25)27-28(15(5)6,16(7)8)17(9)10/h13-19,21H,12H2,1-11H3,(H,24,25)/t18-,19+,21+/m1/s1
• InChIKey: ZJNHXGDQOOBCKU-DYXWJJEUSA-N
• XLogP: 5.88
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid (CID 58901295) is (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid is CC(C)[C@H](OC(=O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid?

The InChIKey is ZJNHXGDQOOBCKU-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H44O5Si/c1-13(2)18(11)19(12-20(23)26-21(14(3)4)22(24)25)27-28(15(5)6,16(7)8)17(9)10/h13-19,21H,12H2,1-11H3,(H,24,25)/t18-,19+,21+/m1/s1.

What are the key properties of (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid?

(2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid has a molecular weight of 416.68 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoyl]oxy-3-methylbutanoic acid is sourced from PubChem (CID 58901295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).