[(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate

C31H50N2O12SSi — CID 160585343

About [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate

[(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 160585343) has the molecular formula C31H50N2O12SSi and a molecular weight of 702.90 g/mol. Its IUPAC name is [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 160585343
• Molecular Formula: C31H50N2O12SSi
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.29
• IUPAC Name: [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1SCC#N
• InChI: InChI=1S/C31H50N2O12SSi/c1-16-24(40-19(4)36)25(41-20(5)37)21(14-38-18(3)35)42-28(16)44-27-23(33-17(2)34)29(46-13-12-32)43-22-15-39-47(30(6,7)8,31(9,10)11)45-26(22)27/h16,21-29H,13-15H2,1-11H3,(H,33,34)/t16?,21-,22?,23?,24?,25-,26+,27+,28-,29-/m0/s1
• InChIKey: RCHZAYDAQLUABY-GCTDKQLESA-N
• XLogP: 3.10
• TPSA: 177.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate (CID 160585343) is [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate is CC(=O)NC1[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1SCC#N.

What is the InChIKey of [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate?

The InChIKey is RCHZAYDAQLUABY-GCTDKQLESA-N. The full InChI is InChI=1S/C31H50N2O12SSi/c1-16-24(40-19(4)36)25(41-20(5)37)21(14-38-18(3)35)42-28(16)44-27-23(33-17(2)34)29(46-13-12-32)43-22-15-39-47(30(6,7)8,31(9,10)11)45-26(22)27/h16,21-29H,13-15H2,1-11H3,(H,33,34)/t16?,21-,22?,23?,24?,25-,26+,27+,28-,29-/m0/s1.

What are the key properties of [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate?

[(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 702.90 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 160585343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).