[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate

C41H56O8Si — CID 11285500

About [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate

[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate (PubChem CID 11285500) has the molecular formula C41H56O8Si and a molecular weight of 704.98 g/mol. Its IUPAC name is [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
• PubChem CID: 11285500
• Molecular Formula: C41H56O8Si
• Molecular Weight: 704.98 g/mol
• Exact Mass: 704.37
• IUPAC Name: [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
• SMILES: COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
• InChI: InChI=1S/C41H56O8Si/c1-28-34(43)36(45-25-30-17-13-11-14-18-30)39(49-50(9,10)40(3,4)5)41(6,7)38(47-27-32-21-23-33(44-8)24-22-32)37(35(28)48-29(2)42)46-26-31-19-15-12-16-20-31/h11-24,28,35-39H,25-27H2,1-10H3/t28-,35+,36-,37-,38-,39-/m0/s1
• InChIKey: OIMWRRVBPUJCBG-ZEMKBXOSSA-N
• XLogP: 8.32
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.98
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate?

The IUPAC name of [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate (CID 11285500) is [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate.

What is the SMILES notation for [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate?

The canonical SMILES for [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1.

What is the InChIKey of [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate?

The InChIKey is OIMWRRVBPUJCBG-ZEMKBXOSSA-N. The full InChI is InChI=1S/C41H56O8Si/c1-28-34(43)36(45-25-30-17-13-11-14-18-30)39(49-50(9,10)40(3,4)5)41(6,7)38(47-27-32-21-23-33(44-8)24-22-32)37(35(28)48-29(2)42)46-26-31-19-15-12-16-20-31/h11-24,28,35-39H,25-27H2,1-10H3/t28-,35+,36-,37-,38-,39-/m0/s1.

What are the key properties of [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate?

[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate has a molecular weight of 704.98 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate is sourced from PubChem (CID 11285500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).