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

C26H46O2Si — CID 139037992

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

(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (PubChem CID 139037992) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.

Molecular Properties

• Compound Name: (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
• PubChem CID: 139037992
• Molecular Formula: C26H46O2Si
• Molecular Weight: 418.74 g/mol
• Exact Mass: 418.33
• IUPAC Name: (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
• SMILES: C/C1=C/C[C@H]2C[C@H](C(C)C)[C@H](C(=O)[C@H]2C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CC1
• InChI: InChI=1S/C26H46O2Si/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/h13-14,17,20-23,25H,11-12,15-16H2,1-10H3/b18-14-,19-13-/t20-,21-,22+,23+,25-/m0/s1
• InChIKey: SWWPZEYEJSEAEV-AMRCQFDUSA-N
• XLogP: 7.57
• 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	418.74
LogP ≤ 5	7.57
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 (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?

The IUPAC name of (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (CID 139037992) is (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.

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

The canonical SMILES for (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is C/C1=C/C[C@H]2C[C@H](C(C)C)[C@H](C(=O)[C@H]2C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CC1.

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

The InChIKey is SWWPZEYEJSEAEV-AMRCQFDUSA-N. The full InChI is InChI=1S/C26H46O2Si/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/h13-14,17,20-23,25H,11-12,15-16H2,1-10H3/b18-14-,19-13-/t20-,21-,22+,23+,25-/m0/s1.

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

(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one has a molecular weight of 418.74 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is sourced from PubChem (CID 139037992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).