(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C23H42O4Si2 — CID 101083263

About (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101083263) has the molecular formula C23H42O4Si2 and a molecular weight of 438.76 g/mol. Its IUPAC name is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

• Compound Name: (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
• PubChem CID: 101083263
• Molecular Formula: C23H42O4Si2
• Molecular Weight: 438.76 g/mol
• Exact Mass: 438.26
• IUPAC Name: (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES: CC(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1=O
• InChI: InChI=1S/C23H42O4Si2/c1-15(2)13-17(26-28(9,10)22(3,4)5)16-14-18(20-21(25-20)19(16)24)27-29(11,12)23(6,7)8/h13-14,17-18,20-21H,1-12H3/t17-,18-,20+,21-/m1/s1
• InChIKey: WTQBOPJAFVMMGZ-RMVXJAJNSA-N
• XLogP: 6.01
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.76
LogP ≤ 5	6.01
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101083263) is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

What is the SMILES notation for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The canonical SMILES for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1=O.

What is the InChIKey of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The InChIKey is WTQBOPJAFVMMGZ-RMVXJAJNSA-N. The full InChI is InChI=1S/C23H42O4Si2/c1-15(2)13-17(26-28(9,10)22(3,4)5)16-14-18(20-21(25-20)19(16)24)27-29(11,12)23(6,7)8/h13-14,17-18,20-21H,1-12H3/t17-,18-,20+,21-/m1/s1.

What are the key properties of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 438.76 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101083263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).