methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C29H39NO6Si — CID 102080594

IUPACmethyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)CC[C@@H]1ON2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C29H39NO6Si/c1-29(2,3)37(22-12-8-6-9-13-22,23-14-10-7-11-15-23)35-20-21-16-17-24-27(28(32)34-5)25(36-30(21)24)18-19-26(31)33-4/h6-15,21,24-25,27H,16-20H2,1-5H3/t21-,24-,25-,27+/m0/s1
InChIKeyJDIGRNUBWLCPMI-GRAQQIFLSA-N
MW525.72 g/mol
LogP3.45
Rot. Bonds9

About methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 102080594) has the molecular formula C29H39NO6Si and a molecular weight of 525.72 g/mol. Its IUPAC name is methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID102080594
Molecular FormulaC29H39NO6Si
Molecular Weight525.72 g/mol
Exact Mass525.25
IUPAC Namemethyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)CC[C@@H]1ON2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C29H39NO6Si/c1-29(2,3)37(22-12-8-6-9-13-22,23-14-10-7-11-15-23)35-20-21-16-17-24-27(28(32)34-5)25(36-30(21)24)18-19-26(31)33-4/h6-15,21,24-25,27H,16-20H2,1-5H3/t21-,24-,25-,27+/m0/s1
InChIKeyJDIGRNUBWLCPMI-GRAQQIFLSA-N
XLogP3.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 102080594) is methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)CC[C@@H]1ON2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]2[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is JDIGRNUBWLCPMI-GRAQQIFLSA-N. The full InChI is InChI=1S/C29H39NO6Si/c1-29(2,3)37(22-12-8-6-9-13-22,23-14-10-7-11-15-23)35-20-21-16-17-24-27(28(32)34-5)25(36-30(21)24)18-19-26(31)33-4/h6-15,21,24-25,27H,16-20H2,1-5H3/t21-,24-,25-,27+/m0/s1.
What are the key properties of methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 102080594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).