[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate

C28H40O6Si — CID 10896376

About [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate

[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate (PubChem CID 10896376) has the molecular formula C28H40O6Si and a molecular weight of 500.71 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate
• PubChem CID: 10896376
• Molecular Formula: C28H40O6Si
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.26
• IUPAC Name: [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@]23O[C@](CO[Si](C)(C)C(C)(C)C)(C=CC2=O)C[C@H]3[C@H]1OCc1ccccc1
• InChI: InChI=1S/C28H40O6Si/c1-19-15-23(33-20(2)29)25(31-17-21-11-9-8-10-12-21)22-16-27(14-13-24(30)28(19,22)34-27)18-32-35(6,7)26(3,4)5/h8-14,19,22-23,25H,15-18H2,1-7H3/t19-,22+,23+,25-,27-,28-/m1/s1
• InChIKey: SNDUENJUUJWEEH-GIGNSAJXSA-N
• XLogP: 5.22
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate?

The IUPAC name of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate (CID 10896376) is [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate.

What is the SMILES notation for [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate?

The canonical SMILES for [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)[C@]23O[C@](CO[Si](C)(C)C(C)(C)C)(C=CC2=O)C[C@H]3[C@H]1OCc1ccccc1.

What is the InChIKey of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate?

The InChIKey is SNDUENJUUJWEEH-GIGNSAJXSA-N. The full InChI is InChI=1S/C28H40O6Si/c1-19-15-23(33-20(2)29)25(31-17-21-11-9-8-10-12-21)22-16-27(14-13-24(30)28(19,22)34-27)18-32-35(6,7)26(3,4)5/h8-14,19,22-23,25H,15-18H2,1-7H3/t19-,22+,23+,25-,27-,28-/m1/s1.

What are the key properties of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate?

[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate has a molecular weight of 500.71 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate is sourced from PubChem (CID 10896376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).