(2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C22H44O4Si2 — CID 11004485

About (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 11004485) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

• Compound Name: (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
• PubChem CID: 11004485
• Molecular Formula: C22H44O4Si2
• Molecular Weight: 428.76 g/mol
• Exact Mass: 428.28
• IUPAC Name: (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
• SMILES: C[C@@H]1C/C=C\CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C22H44O4Si2/c1-17-15-13-12-14-16-18(25-27(8,9)21(2,3)4)19(20(23)24-17)26-28(10,11)22(5,6)7/h12-13,17-19H,14-16H2,1-11H3/b13-12-/t17-,18+,19+/m1/s1
• InChIKey: SAYVDMHHLFZHNP-FZCMQUAJSA-N
• XLogP: 6.44
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?

The IUPAC name of (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 11004485) is (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

What is the SMILES notation for (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?

The canonical SMILES for (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is C[C@@H]1C/C=C\CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O1.

What is the InChIKey of (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?

The InChIKey is SAYVDMHHLFZHNP-FZCMQUAJSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-17-15-13-12-14-16-18(25-27(8,9)21(2,3)4)19(20(23)24-17)26-28(10,11)22(5,6)7/h12-13,17-19H,14-16H2,1-11H3/b13-12-/t17-,18+,19+/m1/s1.

What are the key properties of (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?

(2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 428.76 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 11004485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).