(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

C24H31NO5Si — CID 56648830

IUPAC(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
SMILESCN1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H31NO5Si/c1-24(2,3)31(17-11-7-5-8-12-17,18-13-9-6-10-14-18)28-16-19(26)22-23-20(30-25(22)4)15-21(27)29-23/h5-14,19-20,22-23,26H,15-16H2,1-4H3/t19-,20-,22-,23+/m1/s1
InChIKeyATQHWRGYJNTXDV-PRTQVNTJSA-N
MW441.60 g/mol
LogP1.85
Rot. Bonds6

About (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

(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 (PubChem CID 56648830) has the molecular formula C24H31NO5Si and a molecular weight of 441.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56648830
Molecular FormulaC24H31NO5Si
Molecular Weight441.60 g/mol
Exact Mass441.20
IUPAC Name(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
SMILESCN1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H31NO5Si/c1-24(2,3)31(17-11-7-5-8-12-17,18-13-9-6-10-14-18)28-16-19(26)22-23-20(30-25(22)4)15-21(27)29-23/h5-14,19-20,22-23,26H,15-16H2,1-4H3/t19-,20-,22-,23+/m1/s1
InChIKeyATQHWRGYJNTXDV-PRTQVNTJSA-N
XLogP1.85
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1O[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 (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?
The InChIKey is ATQHWRGYJNTXDV-PRTQVNTJSA-N. The full InChI is InChI=1S/C24H31NO5Si/c1-24(2,3)31(17-11-7-5-8-12-17,18-13-9-6-10-14-18)28-16-19(26)22-23-20(30-25(22)4)15-21(27)29-23/h5-14,19-20,22-23,26H,15-16H2,1-4H3/t19-,20-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.60 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56648830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).