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

C20H39NO6Si — CID 170851374

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CO
InChIInChI=1S/C20H39NO6Si/c1-18(2,3)27-17(23)21-13(11-22)15-16(26-20(7,8)25-15)14(21)12-24-28(9,10)19(4,5)6/h13-16,22H,11-12H2,1-10H3/t13-,14+,15-,16+/m0/s1
InChIKeyJMIDDKZIGFHUFO-XUWVNRHRSA-N
MW417.62 g/mol
LogP3.51
Rot. Bonds4

About 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

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 (PubChem CID 170851374) has the molecular formula C20H39NO6Si and a molecular weight of 417.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170851374
Molecular FormulaC20H39NO6Si
Molecular Weight417.62 g/mol
Exact Mass417.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CO
InChIInChI=1S/C20H39NO6Si/c1-18(2,3)27-17(23)21-13(11-22)15-16(26-20(7,8)25-15)14(21)12-24-28(9,10)19(4,5)6/h13-16,22H,11-12H2,1-10H3/t13-,14+,15-,16+/m0/s1
InChIKeyJMIDDKZIGFHUFO-XUWVNRHRSA-N
XLogP3.51
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-tert-butyl 4-(((tert-butyldimethylsilyl)oxy)methyl)-6-(cyanomethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 15511185
(3aS,4R,6aR)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 11022063
tert-butyl (3R,3aS,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807321
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,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
tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139089478
(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 3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 72567278
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CO.
What is the InChIKey of 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?
The InChIKey is JMIDDKZIGFHUFO-XUWVNRHRSA-N. The full InChI is InChI=1S/C20H39NO6Si/c1-18(2,3)27-17(23)21-13(11-22)15-16(26-20(7,8)25-15)14(21)12-24-28(9,10)19(4,5)6/h13-16,22H,11-12H2,1-10H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.62 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170851374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).