tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

C21H39NO8Si — CID 71817284

IUPACtert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO
InChIInChI=1S/C21H39NO8Si/c1-18(2,3)29-17(25)22-14(11-27-31(9,10)19(4,5)6)15(26-13-24)16-21(22,12-23)30-20(7,8)28-16/h13-16,23H,11-12H2,1-10H3/t14-,15+,16-,21-/m0/s1
InChIKeyNICFMOXNTGMIEN-YJXLLHPSSA-N
MW461.63 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (PubChem CID 71817284) has the molecular formula C21H39NO8Si and a molecular weight of 461.63 g/mol. Its IUPAC name is tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
PubChem CID71817284
Molecular FormulaC21H39NO8Si
Molecular Weight461.63 g/mol
Exact Mass461.24
IUPAC Nametert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO
InChIInChI=1S/C21H39NO8Si/c1-18(2,3)29-17(25)22-14(11-27-31(9,10)19(4,5)6)15(26-13-24)16-21(22,12-23)30-20(7,8)28-16/h13-16,23H,11-12H2,1-10H3/t14-,15+,16-,21-/m0/s1
InChIKeyNICFMOXNTGMIEN-YJXLLHPSSA-N
XLogP3.01
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819199
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 (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 135028601
(1S,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682218
(1R,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682219
tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819334
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 170851374
tert-butyl (3aS,5R,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 10598808
tert-butyl (3aR,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819197
tert-butyl (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807303
tert-butyl (3R,3aS,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807329
tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane
CID 143593783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (CID 71817284) is tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO.
What is the InChIKey of tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The InChIKey is NICFMOXNTGMIEN-YJXLLHPSSA-N. The full InChI is InChI=1S/C21H39NO8Si/c1-18(2,3)29-17(25)22-14(11-27-31(9,10)19(4,5)6)15(26-13-24)16-21(22,12-23)30-20(7,8)28-16/h13-16,23H,11-12H2,1-10H3/t14-,15+,16-,21-/m0/s1.
What are the key properties of tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate has a molecular weight of 461.63 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is sourced from PubChem (CID 71817284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).