[(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate

C29H44O7SSi — CID 10864685

About [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate

[(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10864685) has the molecular formula C29H44O7SSi and a molecular weight of 564.82 g/mol. Its IUPAC name is [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10864685
• Molecular Formula: C29H44O7SSi
• Molecular Weight: 564.82 g/mol
• Exact Mass: 564.26
• IUPAC Name: [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C2=C1C[C@@H]([Si](C)(C)C)[C@H](S(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C29H44O7SSi/c1-28(2,3)26(30)34-17-22-20-15-24(37(32,33)19-13-11-10-12-14-19)25(38(7,8)9)16-21(20)23(36-22)18-35-27(31)29(4,5)6/h10-14,22-25H,15-18H2,1-9H3/t22-,23+,24-,25-/m1/s1
• InChIKey: ZDQFTIZKKKXDLY-ZFFYZDHPSA-N
• XLogP: 5.57
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate (CID 10864685) is [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C2=C1C[C@@H]([Si](C)(C)C)[C@H](S(=O)(=O)c1ccccc1)C2.

What is the InChIKey of [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is ZDQFTIZKKKXDLY-ZFFYZDHPSA-N. The full InChI is InChI=1S/C29H44O7SSi/c1-28(2,3)26(30)34-17-22-20-15-24(37(32,33)19-13-11-10-12-14-19)25(38(7,8)9)16-21(20)23(36-22)18-35-27(31)29(4,5)6/h10-14,22-25H,15-18H2,1-9H3/t22-,23+,24-,25-/m1/s1.

What are the key properties of [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate?

[(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 564.82 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10864685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).