(1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one

C17H27BrO6Si — CID 15605972

About (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one

(1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one (PubChem CID 15605972) has the molecular formula C17H27BrO6Si and a molecular weight of 435.39 g/mol. Its IUPAC name is (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one.

Molecular Properties

• Compound Name: (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
• PubChem CID: 15605972
• Molecular Formula: C17H27BrO6Si
• Molecular Weight: 435.39 g/mol
• Exact Mass: 434.08
• IUPAC Name: (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one
• SMILES: CC(C)(C)[Si](C)(C)OCC1=C(Br)C2(OCCCO2)[C@@H]2O[C@]2(CO)C1=O
• InChI: InChI=1S/C17H27BrO6Si/c1-15(2,3)25(4,5)23-9-11-12(18)17(21-7-6-8-22-17)14-16(10-19,24-14)13(11)20/h14,19H,6-10H2,1-5H3/t14-,16-/m1/s1
• InChIKey: XPVIVWAREPJEFR-GDBMZVCRSA-N
• XLogP: 2.50
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one (CID 15605972) is (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one.

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

The canonical SMILES for (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one is CC(C)(C)[Si](C)(C)OCC1=C(Br)C2(OCCCO2)[C@@H]2O[C@]2(CO)C1=O.

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

The InChIKey is XPVIVWAREPJEFR-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H27BrO6Si/c1-15(2,3)25(4,5)23-9-11-12(18)17(21-7-6-8-22-17)14-16(10-19,24-14)13(11)20/h14,19H,6-10H2,1-5H3/t14-,16-/m1/s1.

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

(1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one has a molecular weight of 435.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,6'R)-4'-bromo-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-1'-(hydroxymethyl)spiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-one is sourced from PubChem (CID 15605972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).