tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

C29H52N4O9SSi2 — CID 5279513

IUPACtert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C29H52N4O9SSi2/c1-18-15-32(24(35)33(22(18)34)25(36)41-26(2,3)4)23-21(42-45(13,14)28(8,9)10)29(19(30)17-43(37,38)31-29)20(40-23)16-39-44(11,12)27(5,6)7/h15,17,20-21,23,31H,16,30H2,1-14H3/t20-,21+,23-,29-/m1/s1
InChIKeyNQQWSKSKRRHKDC-WBOOAFCDSA-N
MW688.99 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 5279513) has the molecular formula C29H52N4O9SSi2 and a molecular weight of 688.99 g/mol. Its IUPAC name is tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
PubChem CID5279513
Molecular FormulaC29H52N4O9SSi2
Molecular Weight688.99 g/mol
Exact Mass688.30
IUPAC Nametert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C29H52N4O9SSi2/c1-18-15-32(24(35)33(22(18)34)25(36)41-26(2,3)4)23-21(42-45(13,14)28(8,9)10)29(19(30)17-43(37,38)31-29)20(40-23)16-39-44(11,12)27(5,6)7/h15,17,20-21,23,31H,16,30H2,1-14H3/t20-,21+,23-,29-/m1/s1
InChIKeyNQQWSKSKRRHKDC-WBOOAFCDSA-N
XLogP3.88
TPSA170.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.99
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (CID 5279513) is tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is NQQWSKSKRRHKDC-WBOOAFCDSA-N. The full InChI is InChI=1S/C29H52N4O9SSi2/c1-18-15-32(24(35)33(22(18)34)25(36)41-26(2,3)4)23-21(42-45(13,14)28(8,9)10)29(19(30)17-43(37,38)31-29)20(40-23)16-39-44(11,12)27(5,6)7/h15,17,20-21,23,31H,16,30H2,1-14H3/t20-,21+,23-,29-/m1/s1.
What are the key properties of tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 688.99 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5R,6S,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-7-oxa-2λ6-thia-1-azaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 5279513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).