1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione

C41H63NO10Si3 — CID 69154623

About 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione

1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione (PubChem CID 69154623) has the molecular formula C41H63NO10Si3 and a molecular weight of 814.21 g/mol. Its IUPAC name is 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione
• PubChem CID: 69154623
• Molecular Formula: C41H63NO10Si3
• Molecular Weight: 814.21 g/mol
• Exact Mass: 813.38
• IUPAC Name: 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione
• SMILES: CC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)[C@](O)(C(=O)C(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@]21CC(=O)N1OCc1ccccc1
• InChI: InChI=1S/C41H63NO10Si3/c1-26(2)54(27(3)4)50-37-38(51-55(52-54,28(5)6)29(7)8)41(47,34(45)33(44)31-22-18-15-19-23-31)36(49-53(12,13)39(9,10)11)35(46)40(37)24-32(43)42(40)48-25-30-20-16-14-17-21-30/h14-23,26-29,35-38,46-47H,24-25H2,1-13H3/t35-,36+,37+,38-,40+,41-/m0/s1
• InChIKey: WTKHQIFYHVWJJO-SUEQKCQASA-N
• XLogP: 7.36
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.21
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione?

The IUPAC name of 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione (CID 69154623) is 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione.

What is the SMILES notation for 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione?

The canonical SMILES for 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione is CC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)[C@](O)(C(=O)C(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@]21CC(=O)N1OCc1ccccc1.

What is the InChIKey of 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione?

The InChIKey is WTKHQIFYHVWJJO-SUEQKCQASA-N. The full InChI is InChI=1S/C41H63NO10Si3/c1-26(2)54(27(3)4)50-37-38(51-55(52-54,28(5)6)29(7)8)41(47,34(45)33(44)31-22-18-15-19-23-31)36(49-53(12,13)39(9,10)11)35(46)40(37)24-32(43)42(40)48-25-30-20-16-14-17-21-30/h14-23,26-29,35-38,46-47H,24-25H2,1-13H3/t35-,36+,37+,38-,40+,41-/m0/s1.

What are the key properties of 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione?

1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione has a molecular weight of 814.21 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 69154623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).