2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate

C34H43NO10S3Si — CID 160830788

About 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate

2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate (PubChem CID 160830788) has the molecular formula C34H43NO10S3Si and a molecular weight of 750.00 g/mol. Its IUPAC name is 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate.

Molecular Properties

• Compound Name: 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate
• PubChem CID: 160830788
• Molecular Formula: C34H43NO10S3Si
• Molecular Weight: 750.00 g/mol
• Exact Mass: 749.18
• IUPAC Name: 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate
• SMILES: CCN(C(=O)OCCOC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)C[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
• InChI: InChI=1S/C34H43NO10S3Si/c1-7-35(33(38)44-19-18-43-30(37)22-45-25(3)36)29-20-24(2)48(41,42)32-28(29)21-31(46-32)47(39,40)23-49(34(4,5)6,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-17,21,24,29H,7,18-20,22-23H2,1-6H3/t24-,29-/m0/s1
• InChIKey: SNCNHVSFZDTUOK-OUTSHDOLSA-N
• XLogP: 4.30
• TPSA: 150.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.00
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate?

The IUPAC name of 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate (CID 160830788) is 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate.

What is the SMILES notation for 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate?

The canonical SMILES for 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate is CCN(C(=O)OCCOC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)C[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21.

What is the InChIKey of 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate?

The InChIKey is SNCNHVSFZDTUOK-OUTSHDOLSA-N. The full InChI is InChI=1S/C34H43NO10S3Si/c1-7-35(33(38)44-19-18-43-30(37)22-45-25(3)36)29-20-24(2)48(41,42)32-28(29)21-31(46-32)47(39,40)23-49(34(4,5)6,26-14-10-8-11-15-26)27-16-12-9-13-17-27/h8-17,21,24,29H,7,18-20,22-23H2,1-6H3/t24-,29-/m0/s1.

What are the key properties of 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate?

2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate has a molecular weight of 750.00 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate is sourced from PubChem (CID 160830788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).