2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C35H34N6O10 — CID 143907497

About 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 143907497) has the molecular formula C35H34N6O10 and a molecular weight of 698.69 g/mol. Its IUPAC name is 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 143907497
• Molecular Formula: C35H34N6O10
• Molecular Weight: 698.69 g/mol
• Exact Mass: 698.23
• IUPAC Name: 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)O[C@@H]3CO[C@@H]4[C@H]3OC[C@H]4OC=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H34N6O10/c1-4-45-33-36-25-11-7-10-24(32(43)50-35(2,3)51-34(44)49-27-18-47-29-26(48-19-42)17-46-30(27)29)28(25)41(33)16-20-12-14-21(15-13-20)22-8-5-6-9-23(22)31-37-39-40-38-31/h5-15,19,26-27,29-30H,4,16-18H2,1-3H3,(H,37,38,39,40)/t26-,27-,29+,30+/m1/s1
• InChIKey: AJQZTKKQQWEORV-BETQZWDCSA-N
• XLogP: 4.08
• TPSA: 188.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 143907497) is 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)O[C@@H]3CO[C@@H]4[C@H]3OC[C@H]4OC=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is AJQZTKKQQWEORV-BETQZWDCSA-N. The full InChI is InChI=1S/C35H34N6O10/c1-4-45-33-36-25-11-7-10-24(32(43)50-35(2,3)51-34(44)49-27-18-47-29-26(48-19-42)17-46-30(27)29)28(25)41(33)16-20-12-14-21(15-13-20)22-8-5-6-9-23(22)31-37-39-40-38-31/h5-15,19,26-27,29-30H,4,16-18H2,1-3H3,(H,37,38,39,40)/t26-,27-,29+,30+/m1/s1.

What are the key properties of 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 698.69 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,3aS,6R,6aS)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 143907497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).