1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C25H44O5Si — CID 117070760

About 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 117070760) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 117070760
• Molecular Formula: C25H44O5Si
• Molecular Weight: 452.71 g/mol
• Exact Mass: 452.30
• IUPAC Name: 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SMILES: CC1(C)OC[C@](O)(/C=C/C23CCC(CC2=O)C3(C)C)C(CCO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C25H44O5Si/c1-21(2,3)31(8,9)29-15-11-20-25(27,17-28-23(6,7)30-20)14-13-24-12-10-18(16-19(24)26)22(24,4)5/h13-14,18,20,27H,10-12,15-17H2,1-9H3/b14-13+/t18?,20?,24?,25-/m1/s1
• InChIKey: VZXGFBWDZCKUQR-SKAUTXQWSA-N
• XLogP: 5.23
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 117070760) is 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)OC[C@](O)(/C=C/C23CCC(CC2=O)C3(C)C)C(CCO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The InChIKey is VZXGFBWDZCKUQR-SKAUTXQWSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-21(2,3)31(8,9)29-15-11-20-25(27,17-28-23(6,7)30-20)14-13-24-12-10-18(16-19(24)26)22(24,4)5/h13-14,18,20,27H,10-12,15-17H2,1-9H3/b14-13+/t18?,20?,24?,25-/m1/s1.

What are the key properties of 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 452.71 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 117070760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).