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

C20H33NO8 — CID 71819336

IUPACtert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESC[C@H]1[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@]2(COC(=O)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO8/c1-12-13(26-11-22)14-20(29-19(8,9)27-14,10-25-15(23)17(2,3)4)21(12)16(24)28-18(5,6)7/h11-14H,10H2,1-9H3/t12-,13+,14-,20-/m0/s1
InChIKeySEVUIARNIVDAGG-PSUSHLJKSA-N
MW415.48 g/mol
LogP2.60
Rot. Bonds4

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

tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (PubChem CID 71819336) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
PubChem CID71819336
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Nametert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESC[C@H]1[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@]2(COC(=O)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO8/c1-12-13(26-11-22)14-20(29-19(8,9)27-14,10-25-15(23)17(2,3)4)21(12)16(24)28-18(5,6)7/h11-14H,10H2,1-9H3/t12-,13+,14-,20-/m0/s1
InChIKeySEVUIARNIVDAGG-PSUSHLJKSA-N
XLogP2.60
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-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-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819200
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
[(2R)-2-[(3aR,5S,6R,6aR)-1-acetyl-6-acetyloxy-2-oxo-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl]-2-acetyloxyethyl] acetate
CID 139199888
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 (3aS,5R,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819335
tert-butyl (3aR,6R,6aR)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819198
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053375
tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68977686
Tert-butyl 4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 74421600
[2-(1-Acetyl-6-acetyloxy-2-oxo-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl)-2-acetyloxyethyl] acetate
CID 5248284
tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053377
tert-butyl (3aR,4R,6S,6aS)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 101864115

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (CID 71819336) is tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-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)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is C[C@H]1[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@]2(COC(=O)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The InChIKey is SEVUIARNIVDAGG-PSUSHLJKSA-N. The full InChI is InChI=1S/C20H33NO8/c1-12-13(26-11-22)14-20(29-19(8,9)27-14,10-25-15(23)17(2,3)4)21(12)16(24)28-18(5,6)7/h11-14H,10H2,1-9H3/t12-,13+,14-,20-/m0/s1.
What are the key properties of tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is sourced from PubChem (CID 71819336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).