tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate

C26H47NO9Si — CID 71819464

IUPACtert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21COC(=O)C(C)(C)C
InChIInChI=1S/C26H47NO9Si/c1-22(2,3)20(29)31-15-26-19(33-25(10,11)36-26)18(32-16-28)17(35-37(12,13)24(7,8)9)14-27(26)21(30)34-23(4,5)6/h16-19H,14-15H2,1-13H3/t17-,18-,19+,26+/m1/s1
InChIKeyWFBXKLPNBHHKJO-ZERGSVPKSA-N
MW545.75 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate

tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate (PubChem CID 71819464) has the molecular formula C26H47NO9Si and a molecular weight of 545.75 g/mol. Its IUPAC name is tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate
PubChem CID71819464
Molecular FormulaC26H47NO9Si
Molecular Weight545.75 g/mol
Exact Mass545.30
IUPAC Nametert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21COC(=O)C(C)(C)C
InChIInChI=1S/C26H47NO9Si/c1-22(2,3)20(29)31-15-26-19(33-25(10,11)36-26)18(32-16-28)17(35-37(12,13)24(7,8)9)14-27(26)21(30)34-23(4,5)6/h16-19H,14-15H2,1-13H3/t17-,18-,19+,26+/m1/s1
InChIKeyWFBXKLPNBHHKJO-ZERGSVPKSA-N
XLogP4.61
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819333
tert-butyl (3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 58766035
tert-butyl (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766059
tert-butyl 2-[(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
CID 58766087
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10884746
tert-butyl (3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 11070056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate (CID 71819464) is tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21COC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate?
The InChIKey is WFBXKLPNBHHKJO-ZERGSVPKSA-N. The full InChI is InChI=1S/C26H47NO9Si/c1-22(2,3)20(29)31-15-26-19(33-25(10,11)36-26)18(32-16-28)17(35-37(12,13)24(7,8)9)14-27(26)21(30)34-23(4,5)6/h16-19H,14-15H2,1-13H3/t17-,18-,19+,26+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate?
tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate has a molecular weight of 545.75 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-(2,2-dimethylpropanoyloxymethyl)-7-formyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyridine-4-carboxylate is sourced from PubChem (CID 71819464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).