(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C28H49F3O4Si2 — CID 71762550

About (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71762550) has the molecular formula C28H49F3O4Si2 and a molecular weight of 562.86 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

• Compound Name: (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
• PubChem CID: 71762550
• Molecular Formula: C28H49F3O4Si2
• Molecular Weight: 562.86 g/mol
• Exact Mass: 562.31
• IUPAC Name: (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H](C(F)(F)F)OC(=O)/C=C/[C@H]2O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C28H49F3O4Si2/c1-26(2,3)36(7,8)34-21-18-20-14-12-11-13-15-24(28(29,30)31)33-25(32)17-16-23(22(20)19-21)35-37(9,10)27(4,5)6/h12,14,16-17,20-24H,11,13,15,18-19H2,1-10H3/b14-12+,17-16+/t20-,21+,22-,23-,24-/m1/s1
• InChIKey: AZNSNHHWIRCYSZ-FCRIWQKASA-N
• XLogP: 8.56
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.86
LogP ≤ 5	8.56
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?

The IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71762550) is (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

What is the SMILES notation for (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?

The canonical SMILES for (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H](C(F)(F)F)OC(=O)/C=C/[C@H]2O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?

The InChIKey is AZNSNHHWIRCYSZ-FCRIWQKASA-N. The full InChI is InChI=1S/C28H49F3O4Si2/c1-26(2,3)36(7,8)34-21-18-20-14-12-11-13-15-24(28(29,30)31)33-25(32)17-16-23(22(20)19-21)35-37(9,10)27(4,5)6/h12,14,16-17,20-24H,11,13,15,18-19H2,1-10H3/b14-12+,17-16+/t20-,21+,22-,23-,24-/m1/s1.

What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?

(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 562.86 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(trifluoromethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71762550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).