(3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one

C26H44O2Si — CID 134946549

About (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one

(3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (PubChem CID 134946549) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.

Molecular Properties

• Compound Name: (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
• PubChem CID: 134946549
• Molecular Formula: C26H44O2Si
• Molecular Weight: 416.72 g/mol
• Exact Mass: 416.31
• IUPAC Name: (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
• SMILES: C=C(C)[C@H]1CC2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H]2C
• InChI: InChI=1S/C26H44O2Si/c1-17(2)22-16-21-15-14-18(3)12-11-13-19(4)25(23(22)24(27)20(21)5)28-29(9,10)26(6,7)8/h13-14,20-23,25H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21?,22-,23-,25+/m1/s1
• InChIKey: HSFJFDDTEWIKNQ-QDTANSOXSA-N
• XLogP: 7.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.72
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?

The IUPAC name of (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (CID 134946549) is (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.

What is the SMILES notation for (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?

The canonical SMILES for (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is C=C(C)[C@H]1CC2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H]2C.

What is the InChIKey of (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?

The InChIKey is HSFJFDDTEWIKNQ-QDTANSOXSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-17(2)22-16-21-15-14-18(3)12-11-13-19(4)25(23(22)24(27)20(21)5)28-29(9,10)26(6,7)8/h13-14,20-23,25H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21?,22-,23-,25+/m1/s1.

What are the key properties of (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?

(3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one has a molecular weight of 416.72 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is sourced from PubChem (CID 134946549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).