(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C19H35BrO4Si2 — CID 11248250

About (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11248250) has the molecular formula C19H35BrO4Si2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

• Compound Name: (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
• PubChem CID: 11248250
• Molecular Formula: C19H35BrO4Si2
• Molecular Weight: 463.56 g/mol
• Exact Mass: 462.13
• IUPAC Name: (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES: CC(C)(C)[Si](C)(C)OCC1=C(Br)C(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H35BrO4Si2/c1-18(2,3)25(7,8)22-11-12-13(20)14(21)16-17(23-16)15(12)24-26(9,10)19(4,5)6/h15-17H,11H2,1-10H3/t15-,16-,17+/m0/s1
• InChIKey: ACTGPCZTLBLLIJ-YESZJQIVSA-N
• XLogP: 5.40
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The IUPAC name of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11248250) is (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

What is the SMILES notation for (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The canonical SMILES for (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)OCC1=C(Br)C(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

The InChIKey is ACTGPCZTLBLLIJ-YESZJQIVSA-N. The full InChI is InChI=1S/C19H35BrO4Si2/c1-18(2,3)25(7,8)22-11-12-13(20)14(21)16-17(23-16)15(12)24-26(9,10)19(4,5)6/h15-17H,11H2,1-10H3/t15-,16-,17+/m0/s1.

What are the key properties of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?

(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 463.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11248250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).