3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate

C30H49N3O8SSi — CID 86637075

About 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate

3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate (PubChem CID 86637075) has the molecular formula C30H49N3O8SSi and a molecular weight of 639.89 g/mol. Its IUPAC name is 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate.

Molecular Properties

• Compound Name: 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
• PubChem CID: 86637075
• Molecular Formula: C30H49N3O8SSi
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.30
• IUPAC Name: 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
• SMILES: COC(=O)C1=C(c2cnc(OCCO[Si](C)(C)C(C)(C)C)s2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H49N3O8SSi/c1-28(2,3)40-26(35)32-17-19-15-20(22-16-31-25(42-22)38-13-14-39-43(11,12)30(7,8)9)23(24(34)37-10)21(18-32)33(19)27(36)41-29(4,5)6/h16,19,21H,13-15,17-18H2,1-12H3
• InChIKey: NHCRAOZXVKFKSJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 116.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?

The IUPAC name of 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate (CID 86637075) is 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate.

What is the SMILES notation for 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?

The canonical SMILES for 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate is COC(=O)C1=C(c2cnc(OCCO[Si](C)(C)C(C)(C)C)s2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C.

What is the InChIKey of 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?

The InChIKey is NHCRAOZXVKFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O8SSi/c1-28(2,3)40-26(35)32-17-19-15-20(22-16-31-25(42-22)38-13-14-39-43(11,12)30(7,8)9)23(24(34)37-10)21(18-32)33(19)27(36)41-29(4,5)6/h16,19,21H,13-15,17-18H2,1-12H3.

What are the key properties of 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?

3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate has a molecular weight of 639.89 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate is sourced from PubChem (CID 86637075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).