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

C26H44O3Si — CID 134946550

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

(3E,7E,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (PubChem CID 134946550) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (3E,7E,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-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,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
• PubChem CID: 134946550
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: (3E,7E,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-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@@]2(C)O
• InChI: InChI=1S/C26H44O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-23,28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20?,21-,22+,23+,26+/m1/s1
• InChIKey: WEJWJYCEYAOBKF-ROLBXYOUSA-N
• XLogP: 6.60
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-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,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (CID 134946550) is (3E,7E,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-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,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-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,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-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@@]2(C)O.

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

The InChIKey is WEJWJYCEYAOBKF-ROLBXYOUSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-23,28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20?,21-,22+,23+,26+/m1/s1.

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

(3E,7E,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one has a molecular weight of 432.72 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is sourced from PubChem (CID 134946550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).