tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

C22H35NO11 — CID 44605700

About tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 44605700) has the molecular formula C22H35NO11 and a molecular weight of 489.52 g/mol. Its IUPAC name is tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
• PubChem CID: 44605700
• Molecular Formula: C22H35NO11
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.22
• IUPAC Name: tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CONC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CO
• InChI: InChI=1S/C22H35NO11/c1-20(2,3)32-17(26)13-11(15-19(29-13)34-22(6,7)31-15)9-27-23-16(25)12-10(8-24)14-18(28-12)33-21(4,5)30-14/h10-15,18-19,24H,8-9H2,1-7H3,(H,23,25)/t10-,11-,12+,13+,14-,15-,18-,19-/m1/s1
• InChIKey: DTHFGENEZBRHPT-FGCODOEWSA-N
• XLogP: 0.35
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?

The IUPAC name of tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (CID 44605700) is tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

What is the SMILES notation for tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?

The canonical SMILES for tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CONC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CO.

What is the InChIKey of tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?

The InChIKey is DTHFGENEZBRHPT-FGCODOEWSA-N. The full InChI is InChI=1S/C22H35NO11/c1-20(2,3)32-17(26)13-11(15-19(29-13)34-22(6,7)31-15)9-27-23-16(25)12-10(8-24)14-18(28-12)33-21(4,5)30-14/h10-15,18-19,24H,8-9H2,1-7H3,(H,23,25)/t10-,11-,12+,13+,14-,15-,18-,19-/m1/s1.

What are the key properties of tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?

tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 489.52 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 44605700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).