[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate

C26H48O6Si2 — CID 154708344

About [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate

[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate (PubChem CID 154708344) has the molecular formula C26H48O6Si2 and a molecular weight of 512.84 g/mol. Its IUPAC name is [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate.

Molecular Properties

• Compound Name: [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
• PubChem CID: 154708344
• Molecular Formula: C26H48O6Si2
• Molecular Weight: 512.84 g/mol
• Exact Mass: 512.30
• IUPAC Name: [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
• SMILES: C/C=C/C(=O)OC(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H48O6Si2/c1-13-14-23(27)29-20(19(2)31-33(9,10)25(3,4)5)15-16-22(21-17-18-24(28)30-21)32-34(11,12)26(6,7)8/h13-16,19-22H,17-18H2,1-12H3/b14-13+,16-15+/t19-,20?,21+,22-/m1/s1
• InChIKey: NQRLDDGCKYRWHT-DVYACNEZSA-N
• XLogP: 6.54
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.84
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?

The IUPAC name of [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate (CID 154708344) is [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate.

What is the SMILES notation for [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?

The canonical SMILES for [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate is C/C=C/C(=O)OC(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)O1)[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?

The InChIKey is NQRLDDGCKYRWHT-DVYACNEZSA-N. The full InChI is InChI=1S/C26H48O6Si2/c1-13-14-23(27)29-20(19(2)31-33(9,10)25(3,4)5)15-16-22(21-17-18-24(28)30-21)32-34(11,12)26(6,7)8/h13-16,19-22H,17-18H2,1-12H3/b14-13+,16-15+/t19-,20?,21+,22-/m1/s1.

What are the key properties of [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate?

[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate has a molecular weight of 512.84 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 154708344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).