tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate

C34H44F3N5O7 — CID 158180731

About tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate (PubChem CID 158180731) has the molecular formula C34H44F3N5O7 and a molecular weight of 691.75 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 158180731
• Molecular Formula: C34H44F3N5O7
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.32
• IUPAC Name: tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)on1
• InChI: InChI=1S/C34H44F3N5O7/c1-18(2)45-30-26(15-21-14-25(49-39-21)19-8-10-41(11-9-19)32(43)48-33(3,4)5)46-27-17-44-34(6,7)47-31(27)29(30)42-16-24(38-40-42)20-12-22(35)28(37)23(36)13-20/h12-14,16,18-19,26-27,29-31H,8-11,15,17H2,1-7H3/t26-,27-,29-,30+,31+/m1/s1
• InChIKey: FYOCJZSPJLUOOK-KVDYRNGKSA-N
• XLogP: 5.96
• TPSA: 123.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate (CID 158180731) is tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate is CC(C)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)on1.

What is the InChIKey of tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

The InChIKey is FYOCJZSPJLUOOK-KVDYRNGKSA-N. The full InChI is InChI=1S/C34H44F3N5O7/c1-18(2)45-30-26(15-21-14-25(49-39-21)19-8-10-41(11-9-19)32(43)48-33(3,4)5)46-27-17-44-34(6,7)47-31(27)29(30)42-16-24(38-40-42)20-12-22(35)28(37)23(36)13-20/h12-14,16,18-19,26-27,29-31H,8-11,15,17H2,1-7H3/t26-,27-,29-,30+,31+/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate has a molecular weight of 691.75 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-2,2-dimethyl-7-propan-2-yloxy-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158180731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).