tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate

C28H37NO7Si — CID 56648828

IUPACtert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO7Si/c1-27(2,3)35-26(32)29-24(25-22(36-29)17-23(31)34-25)21(30)18-33-37(28(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24-25,30H,17-18H2,1-6H3/t21-,22-,24-,25+/m1/s1
InChIKeyFZLZUOAPLIOEQK-MFYODDQASA-N
MW527.69 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate

tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate (PubChem CID 56648828) has the molecular formula C28H37NO7Si and a molecular weight of 527.69 g/mol. Its IUPAC name is tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
PubChem CID56648828
Molecular FormulaC28H37NO7Si
Molecular Weight527.69 g/mol
Exact Mass527.23
IUPAC Nametert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO7Si/c1-27(2,3)35-26(32)29-24(25-22(36-29)17-23(31)34-25)21(30)18-33-37(28(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24-25,30H,17-18H2,1-6H3/t21-,22-,24-,25+/m1/s1
InChIKeyFZLZUOAPLIOEQK-MFYODDQASA-N
XLogP3.16
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 11800911
(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one
CID 56648829
(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2-methyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 56648830
(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]-3-methyl-1,3-oxazolidin-2-one
CID 56648925
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 100970004
tert-butyl (3R,3aR,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
CID 101543485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate (CID 56648828) is tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate is CC(C)(C)OC(=O)N1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
The InChIKey is FZLZUOAPLIOEQK-MFYODDQASA-N. The full InChI is InChI=1S/C28H37NO7Si/c1-27(2,3)35-26(32)29-24(25-22(36-29)17-23(31)34-25)21(30)18-33-37(28(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24-25,30H,17-18H2,1-6H3/t21-,22-,24-,25+/m1/s1.
What are the key properties of tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate?
tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate has a molecular weight of 527.69 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate is sourced from PubChem (CID 56648828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).