(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine

C26H50N4O8SSi2 — CID 137324412

About (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine

(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine (PubChem CID 137324412) has the molecular formula C26H50N4O8SSi2 and a molecular weight of 634.95 g/mol. Its IUPAC name is (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine.

Molecular Properties

• Compound Name: (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
• PubChem CID: 137324412
• Molecular Formula: C26H50N4O8SSi2
• Molecular Weight: 634.95 g/mol
• Exact Mass: 634.29
• IUPAC Name: (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine
• SMILES: CCOC(OCC)c1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)nn1
• InChI: InChI=1S/C26H50N4O8SSi2/c1-13-33-23(34-14-2)18-15-30(29-28-18)22-21(37-41(11,12)25(6,7)8)26(19(27)17-39(31,32)38-26)20(36-22)16-35-40(9,10)24(3,4)5/h15,17,20-23H,13-14,16,27H2,1-12H3/t20?,21-,22+,26?/m0/s1
• InChIKey: JRICRVXBKBZSOA-LMGFAJPXSA-N
• XLogP: 4.56
• TPSA: 146.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.95
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?

The IUPAC name of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine (CID 137324412) is (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine.

What is the SMILES notation for (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?

The canonical SMILES for (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine is CCOC(OCC)c1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)nn1.

What is the InChIKey of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?

The InChIKey is JRICRVXBKBZSOA-LMGFAJPXSA-N. The full InChI is InChI=1S/C26H50N4O8SSi2/c1-13-33-23(34-14-2)18-15-30(29-28-18)22-21(37-41(11,12)25(6,7)8)26(19(27)17-39(31,32)38-26)20(36-22)16-35-40(9,10)24(3,4)5/h15,17,20-23H,13-14,16,27H2,1-12H3/t20?,21-,22+,26?/m0/s1.

What are the key properties of (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine?

(8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine has a molecular weight of 634.95 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-[4-(diethoxymethyl)triazol-1-yl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-amine is sourced from PubChem (CID 137324412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).