1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

C27H49N3O8SSi2 — CID 11828335

About 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (PubChem CID 11828335) has the molecular formula C27H49N3O8SSi2 and a molecular weight of 631.94 g/mol. Its IUPAC name is 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
• PubChem CID: 11828335
• Molecular Formula: C27H49N3O8SSi2
• Molecular Weight: 631.94 g/mol
• Exact Mass: 631.28
• IUPAC Name: 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
• SMILES: CNC1=C(C)S(=O)(=O)O[C@@]12[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H49N3O8SSi2/c1-17-15-30(24(32)29(10)22(17)31)23-21(37-41(13,14)26(6,7)8)27(20(28-9)18(2)39(33,34)38-27)19(36-23)16-35-40(11,12)25(3,4)5/h15,19,21,23,28H,16H2,1-14H3/t19-,21+,23-,27+/m1/s1
• InChIKey: AVSFAZHQPPPHIY-ZOZFQSSASA-N
• XLogP: 3.71
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.94
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?

The IUPAC name of 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (CID 11828335) is 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is CNC1=C(C)S(=O)(=O)O[C@@]12[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?

The InChIKey is AVSFAZHQPPPHIY-ZOZFQSSASA-N. The full InChI is InChI=1S/C27H49N3O8SSi2/c1-17-15-30(24(32)29(10)22(17)31)23-21(37-41(13,14)26(6,7)8)27(20(28-9)18(2)39(33,34)38-27)19(36-23)16-35-40(11,12)25(3,4)5/h15,19,21,23,28H,16H2,1-14H3/t19-,21+,23-,27+/m1/s1.

What are the key properties of 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?

1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione has a molecular weight of 631.94 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 11828335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).