(1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C26H38O5Si — CID 11167039

About (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11167039) has the molecular formula C26H38O5Si and a molecular weight of 458.67 g/mol. Its IUPAC name is (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

• Compound Name: (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
• PubChem CID: 11167039
• Molecular Formula: C26H38O5Si
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.25
• IUPAC Name: (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
• SMILES: C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2
• InChI: InChI=1S/C26H38O5Si/c1-7-11-22-23(27)16-25(18-30-32(5,6)24(2,3)4)14-15-26(22,31-25)19-29-20-28-17-21-12-9-8-10-13-21/h7-10,12-15,22H,1,11,16-20H2,2-6H3/t22-,25+,26+/m1/s1
• InChIKey: VRJHUQPRLQOLFP-RZFJZAQRSA-N
• XLogP: 5.43
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The IUPAC name of (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11167039) is (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

What is the SMILES notation for (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The canonical SMILES for (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCc1ccccc1)O2.

What is the InChIKey of (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The InChIKey is VRJHUQPRLQOLFP-RZFJZAQRSA-N. The full InChI is InChI=1S/C26H38O5Si/c1-7-11-22-23(27)16-25(18-30-32(5,6)24(2,3)4)14-15-26(22,31-25)19-29-20-28-17-21-12-9-8-10-13-21/h7-10,12-15,22H,1,11,16-20H2,2-6H3/t22-,25+,26+/m1/s1.

What are the key properties of (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

(1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 458.67 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(phenylmethoxymethoxymethyl)-2-prop-2-enyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11167039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).