methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

C26H44O9SSi — CID 11656985

About methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (PubChem CID 11656985) has the molecular formula C26H44O9SSi and a molecular weight of 560.78 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
• PubChem CID: 11656985
• Molecular Formula: C26H44O9SSi
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.25
• IUPAC Name: methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
• SMILES: CCC1(CC)O[C@H]2[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(=S)O1
• InChI: InChI=1S/C26H44O9SSi/c1-9-26(10-2)33-22-19-16(12-11-15(30-19)13-18(27)28-6)31-21(23(22)34-26)20(17-14-29-24(36)32-17)35-37(7,8)25(3,4)5/h15-17,19-23H,9-14H2,1-8H3/t15-,16+,17-,19+,20+,21+,22+,23-/m1/s1
• InChIKey: RAWPYUPMZFAADA-BQOQVLNTSA-N
• XLogP: 4.26
• TPSA: 90.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?

The IUPAC name of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (CID 11656985) is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?

The canonical SMILES for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is CCC1(CC)O[C@H]2[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(=S)O1.

What is the InChIKey of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?

The InChIKey is RAWPYUPMZFAADA-BQOQVLNTSA-N. The full InChI is InChI=1S/C26H44O9SSi/c1-9-26(10-2)33-22-19-16(12-11-15(30-19)13-18(27)28-6)31-21(23(22)34-26)20(17-14-29-24(36)32-17)35-37(7,8)25(3,4)5/h15-17,19-23H,9-14H2,1-8H3/t15-,16+,17-,19+,20+,21+,22+,23-/m1/s1.

What are the key properties of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?

methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate has a molecular weight of 560.78 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is sourced from PubChem (CID 11656985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).