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

C20H38O5Si2 — CID 11567833

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

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11567833) has the molecular formula C20H38O5Si2 and a molecular weight of 414.69 g/mol. Its IUPAC name is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

• Compound Name: (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
• PubChem CID: 11567833
• Molecular Formula: C20H38O5Si2
• Molecular Weight: 414.69 g/mol
• Exact Mass: 414.23
• IUPAC Name: (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES: CC(C)(C)[Si](C)(C)OCC1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H38O5Si2/c1-19(2,3)26(7,8)23-12-14-13(11-21)15(22)17-18(24-17)16(14)25-27(9,10)20(4,5)6/h16-18,21H,11-12H2,1-10H3/t16-,17-,18+/m1/s1
• InChIKey: NNZMVTNODAYRTI-KURKYZTESA-N
• XLogP: 4.04
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11567833) is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-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-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?

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

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

The InChIKey is NNZMVTNODAYRTI-KURKYZTESA-N. The full InChI is InChI=1S/C20H38O5Si2/c1-19(2,3)26(7,8)23-12-14-13(11-21)15(22)17-18(24-17)16(14)25-27(9,10)20(4,5)6/h16-18,21H,11-12H2,1-10H3/t16-,17-,18+/m1/s1.

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

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 414.69 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11567833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).