diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate

C24H48O8Si2 — CID 14713184

About diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate

diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate (PubChem CID 14713184) has the molecular formula C24H48O8Si2 and a molecular weight of 520.81 g/mol. Its IUPAC name is diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate.

Molecular Properties

• Compound Name: diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
• PubChem CID: 14713184
• Molecular Formula: C24H48O8Si2
• Molecular Weight: 520.81 g/mol
• Exact Mass: 520.29
• IUPAC Name: diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
• SMILES: CCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)OCC
• InChI: InChI=1S/C24H48O8Si2/c1-13-29-18(25)16-15-17(31-33(9,10)23(3,4)5)21(32-34(11,12)24(6,7)8)19(26)20(27)22(28)30-14-2/h15-17,19-21,26-27H,13-14H2,1-12H3/b16-15+/t17-,19-,20-,21+/m0/s1
• InChIKey: AWJLAIDPKDJELT-QAATZETMSA-N
• XLogP: 4.17
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.81
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate?

The IUPAC name of diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate (CID 14713184) is diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate.

What is the SMILES notation for diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate?

The canonical SMILES for diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate is CCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)OCC.

What is the InChIKey of diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate?

The InChIKey is AWJLAIDPKDJELT-QAATZETMSA-N. The full InChI is InChI=1S/C24H48O8Si2/c1-13-29-18(25)16-15-17(31-33(9,10)23(3,4)5)21(32-34(11,12)24(6,7)8)19(26)20(27)22(28)30-14-2/h15-17,19-21,26-27H,13-14H2,1-12H3/b16-15+/t17-,19-,20-,21+/m0/s1.

What are the key properties of diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate?

diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate has a molecular weight of 520.81 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate is sourced from PubChem (CID 14713184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).