(2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal

C26H54O6Si2 — CID 135771680

About (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal

(2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal (PubChem CID 135771680) has the molecular formula C26H54O6Si2 and a molecular weight of 518.88 g/mol. Its IUPAC name is (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal.

Molecular Properties

• Compound Name: (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal
• PubChem CID: 135771680
• Molecular Formula: C26H54O6Si2
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.35
• IUPAC Name: (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal
• SMILES: COC1C[C@@H](C[C@H](C)C=O)[C@@H]([C@@H](OC)[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C26H54O6Si2/c1-19(18-27)16-20-17-22(28-8)31-23(20)24(29-9)21(32-34(12,13)26(5,6)7)14-15-30-33(10,11)25(2,3)4/h18-24H,14-17H2,1-13H3/t19-,20+,21+,22?,23-,24-/m0/s1
• InChIKey: CKYMOJZVHVTKKR-SQCGTPRCSA-N
• XLogP: 6.41
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal?

The IUPAC name of (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal (CID 135771680) is (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal.

What is the SMILES notation for (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal?

The canonical SMILES for (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal is COC1C[C@@H](C[C@H](C)C=O)[C@@H]([C@@H](OC)[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal?

The InChIKey is CKYMOJZVHVTKKR-SQCGTPRCSA-N. The full InChI is InChI=1S/C26H54O6Si2/c1-19(18-27)16-20-17-22(28-8)31-23(20)24(29-9)21(32-34(12,13)26(5,6)7)14-15-30-33(10,11)25(2,3)4/h18-24H,14-17H2,1-13H3/t19-,20+,21+,22?,23-,24-/m0/s1.

What are the key properties of (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal?

(2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal has a molecular weight of 518.88 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S,3R)-2-[(1R,2R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxybutyl]-5-methoxyoxolan-3-yl]-2-methylpropanal is sourced from PubChem (CID 135771680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).