(2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one

C44H90O5Si3 — CID 11400098

About (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one

(2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one (PubChem CID 11400098) has the molecular formula C44H90O5Si3 and a molecular weight of 783.46 g/mol. Its IUPAC name is (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one
• PubChem CID: 11400098
• Molecular Formula: C44H90O5Si3
• Molecular Weight: 783.46 g/mol
• Exact Mass: 782.61
• IUPAC Name: (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one
• SMILES: CCCCCCCCCCCCCC[C@H](CC[C@@H](C[C@@H](C[C@@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C44H90O5Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-30-37(47-50(11,12)42(2,3)4)33-34-39(48-51(13,14)43(5,6)7)36-40(49-52(15,16)44(8,9)10)35-38-31-29-32-41(45)46-38/h29,32,37-40H,17-28,30-31,33-36H2,1-16H3/t37-,38+,39+,40-/m1/s1
• InChIKey: MRXGFBIZQRLTKB-ROZBJHDGSA-N
• XLogP: 14.68
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.46
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one?

The IUPAC name of (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one (CID 11400098) is (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one?

The canonical SMILES for (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one is CCCCCCCCCCCCCC[C@H](CC[C@@H](C[C@@H](C[C@@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one?

The InChIKey is MRXGFBIZQRLTKB-ROZBJHDGSA-N. The full InChI is InChI=1S/C44H90O5Si3/c1-17-18-19-20-21-22-23-24-25-26-27-28-30-37(47-50(11,12)42(2,3)4)33-34-39(48-51(13,14)43(5,6)7)36-40(49-52(15,16)44(8,9)10)35-38-31-29-32-41(45)46-38/h29,32,37-40H,17-28,30-31,33-36H2,1-16H3/t37-,38+,39+,40-/m1/s1.

What are the key properties of (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one?

(2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one has a molecular weight of 783.46 g/mol, XLogP of 14.68, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,4S,7R)-2,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]henicosyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11400098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).