tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate

C28H47NO11 — CID 102127040

About tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate

tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate (PubChem CID 102127040) has the molecular formula C28H47NO11 and a molecular weight of 573.68 g/mol. Its IUPAC name is tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate
• PubChem CID: 102127040
• Molecular Formula: C28H47NO11
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.31
• IUPAC Name: tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate
• SMILES: CCO[C@@H]1C[C@@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)N([C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)O1
• InChI: InChI=1S/C28H47NO11/c1-12-32-18-14-28(23(31)39-25(5,6)7,13-17(30)36-24(2,3)4)29(40-18)22-21-20(37-27(10,11)38-21)19(34-22)16-15-33-26(8,9)35-16/h16,18-22H,12-15H2,1-11H3/t16-,18+,19-,20+,21+,22+,28+/m1/s1
• InChIKey: DTCNMJDECXSXJK-CLUJRQLWSA-N
• XLogP: 3.20
• TPSA: 120.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate (CID 102127040) is tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate is CCO[C@@H]1C[C@@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)N([C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]32)O1.

What is the InChIKey of tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate?

The InChIKey is DTCNMJDECXSXJK-CLUJRQLWSA-N. The full InChI is InChI=1S/C28H47NO11/c1-12-32-18-14-28(23(31)39-25(5,6)7,13-17(30)36-24(2,3)4)29(40-18)22-21-20(37-27(10,11)38-21)19(34-22)16-15-33-26(8,9)35-16/h16,18-22H,12-15H2,1-11H3/t16-,18+,19-,20+,21+,22+,28+/m1/s1.

What are the key properties of tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate?

tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-ethoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 102127040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).