(4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C25H52O9Si2 — CID 11103628

About (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11103628) has the molecular formula C25H52O9Si2 and a molecular weight of 552.85 g/mol. Its IUPAC name is (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
• PubChem CID: 11103628
• Molecular Formula: C25H52O9Si2
• Molecular Weight: 552.85 g/mol
• Exact Mass: 552.31
• IUPAC Name: (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
• SMILES: COCCOCOC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
• InChI: InChI=1S/C25H52O9Si2/c1-23(2,3)35(10,11)33-18(16-30-17-29-15-14-28-9)19(34-36(12,13)24(4,5)6)20-21(22(26)27)32-25(7,8)31-20/h18-21H,14-17H2,1-13H3,(H,26,27)/t18-,19+,20-,21-/m0/s1
• InChIKey: QUFDHQWWOBELEM-WOZUAGRISA-N
• XLogP: 5.01
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

The IUPAC name of (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 11103628) is (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

What is the SMILES notation for (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

The canonical SMILES for (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is COCCOCOC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)O.

What is the InChIKey of (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

The InChIKey is QUFDHQWWOBELEM-WOZUAGRISA-N. The full InChI is InChI=1S/C25H52O9Si2/c1-23(2,3)35(10,11)33-18(16-30-17-29-15-14-28-9)19(34-36(12,13)24(4,5)6)20-21(22(26)27)32-25(7,8)31-20/h18-21H,14-17H2,1-13H3,(H,26,27)/t18-,19+,20-,21-/m0/s1.

What are the key properties of (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?

(4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 552.85 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11103628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).