ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate

C24H50O7Si2 — CID 135010741

About ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate

ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate (PubChem CID 135010741) has the molecular formula C24H50O7Si2 and a molecular weight of 506.83 g/mol. Its IUPAC name is ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate
• PubChem CID: 135010741
• Molecular Formula: C24H50O7Si2
• Molecular Weight: 506.83 g/mol
• Exact Mass: 506.31
• IUPAC Name: ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate
• SMILES: CCOC(=O)C(O)C(O)/C(=C/C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCO
• InChI: InChI=1S/C24H50O7Si2/c1-12-29-22(28)21(27)20(26)18(15-16-25)13-14-19(31-33(10,11)24(5,6)7)17-30-32(8,9)23(2,3)4/h13,19-21,25-27H,12,14-17H2,1-11H3/b18-13+/t19-,20?,21?/m1/s1
• InChIKey: KTRMHEGRMDZUOC-LFFWFZQXSA-N
• XLogP: 4.38
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate?

The IUPAC name of ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate (CID 135010741) is ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate.

What is the SMILES notation for ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate?

The canonical SMILES for ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate is CCOC(=O)C(O)C(O)/C(=C/C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCO.

What is the InChIKey of ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate?

The InChIKey is KTRMHEGRMDZUOC-LFFWFZQXSA-N. The full InChI is InChI=1S/C24H50O7Si2/c1-12-29-22(28)21(27)20(26)18(15-16-25)13-14-19(31-33(10,11)24(5,6)7)17-30-32(8,9)23(2,3)4/h13,19-21,25-27H,12,14-17H2,1-11H3/b18-13+/t19-,20?,21?/m1/s1.

What are the key properties of ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate?

ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate has a molecular weight of 506.83 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate is sourced from PubChem (CID 135010741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).