[(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane

C20H29NO3S2Si — CID 102267779

About [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane

[(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 102267779) has the molecular formula C20H29NO3S2Si and a molecular weight of 423.68 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 102267779
• Molecular Formula: C20H29NO3S2Si
• Molecular Weight: 423.68 g/mol
• Exact Mass: 423.14
• IUPAC Name: [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CO[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@H]1Sc1nc2ccccc2s1
• InChI: InChI=1S/C20H29NO3S2Si/c1-20(2,3)27(5,6)23-13-14-11-12-17(18(22-4)24-14)26-19-21-15-9-7-8-10-16(15)25-19/h7-12,14,17-18H,13H2,1-6H3/t14-,17-,18-/m1/s1
• InChIKey: NHHLJFHWDQSNKN-ZTFGCOKTSA-N
• XLogP: 5.71
• TPSA: 40.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane (CID 102267779) is [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane is CO[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@H]1Sc1nc2ccccc2s1.

What is the InChIKey of [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is NHHLJFHWDQSNKN-ZTFGCOKTSA-N. The full InChI is InChI=1S/C20H29NO3S2Si/c1-20(2,3)27(5,6)23-13-14-11-12-17(18(22-4)24-14)26-19-21-15-9-7-8-10-16(15)25-19/h7-12,14,17-18H,13H2,1-6H3/t14-,17-,18-/m1/s1.

What are the key properties of [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane?

[(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 423.68 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-methoxy-3,6-dihydro-2H-pyran-6-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102267779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).