(3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one

C26H44O3Si — CID 42616334

About (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one

(3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one (PubChem CID 42616334) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one.

Molecular Properties

• Compound Name: (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one
• PubChem CID: 42616334
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one
• SMILES: CCOC1=C2C(=O)[C@](C)(CC/C(C)=C\CC/C=C/C2O[Si](C)(C)C(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C26H44O3Si/c1-10-28-22-18-20(3)26(7)17-16-19(2)14-12-11-13-15-21(23(22)24(26)27)29-30(8,9)25(4,5)6/h13-15,20-21H,10-12,16-18H2,1-9H3/b15-13+,19-14-/t20-,21?,26-/m1/s1
• InChIKey: QEBRVXIMVQUNSR-RRHLKFAOSA-N
• XLogP: 7.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
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,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one?

The IUPAC name of (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one (CID 42616334) is (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one.

What is the SMILES notation for (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one?

The canonical SMILES for (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one is CCOC1=C2C(=O)[C@](C)(CC/C(C)=C\CC/C=C/C2O[Si](C)(C)C(C)(C)C)[C@H](C)C1.

What is the InChIKey of (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one?

The InChIKey is QEBRVXIMVQUNSR-RRHLKFAOSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-10-28-22-18-20(3)26(7)17-16-19(2)14-12-11-13-15-21(23(22)24(26)27)29-30(8,9)25(4,5)6/h13-15,20-21H,10-12,16-18H2,1-9H3/b15-13+,19-14-/t20-,21?,26-/m1/s1.

What are the key properties of (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one?

(3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one has a molecular weight of 432.72 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z,11R,12R)-2-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-8,11,12-trimethylbicyclo[9.3.1]pentadeca-1(14),3,7-trien-15-one is sourced from PubChem (CID 42616334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).