(1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one

C19H38O4Si2 — CID 11973877

About (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one

(1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 11973877) has the molecular formula C19H38O4Si2 and a molecular weight of 386.68 g/mol. Its IUPAC name is (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
• PubChem CID: 11973877
• Molecular Formula: C19H38O4Si2
• Molecular Weight: 386.68 g/mol
• Exact Mass: 386.23
• IUPAC Name: (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2CC(=O)[C@@](C)(O2)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-15-13-12-14(20)19(7,21-13)16(15)23-25(10,11)18(4,5)6/h13,15-16H,12H2,1-11H3/t13-,15-,16-,19+/m0/s1
• InChIKey: YOKOFKVHGHFHJJ-QBWPOKONSA-N
• XLogP: 4.90
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?

The IUPAC name of (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one (CID 11973877) is (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?

The canonical SMILES for (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2CC(=O)[C@@](C)(O2)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?

The InChIKey is YOKOFKVHGHFHJJ-QBWPOKONSA-N. The full InChI is InChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-15-13-12-14(20)19(7,21-13)16(15)23-25(10,11)18(4,5)6/h13,15-16H,12H2,1-11H3/t13-,15-,16-,19+/m0/s1.

What are the key properties of (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one?

(1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 386.68 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).