1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C35H34N6O11 — CID 58209321

About 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 58209321) has the molecular formula C35H34N6O11 and a molecular weight of 714.69 g/mol. Its IUPAC name is 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 58209321
• Molecular Formula: C35H34N6O11
• Molecular Weight: 714.69 g/mol
• Exact Mass: 714.23
• IUPAC Name: 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H34N6O11/c1-4-46-33-36-25-11-7-10-24(32(42)49-19(2)50-35(44)52-27-18-48-29-26(17-47-30(27)29)51-34(43)45-3)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)/t19?,26-,27+,29-,30-/m1/s1
• InChIKey: KZJZNESINQTCGS-ULRDMNBBSA-N
• XLogP: 4.30
• TPSA: 197.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 58209321) is 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)O[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is KZJZNESINQTCGS-ULRDMNBBSA-N. The full InChI is InChI=1S/C35H34N6O11/c1-4-46-33-36-25-11-7-10-24(32(42)49-19(2)50-35(44)52-27-18-48-29-26(17-47-30(27)29)51-34(43)45-3)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)/t19?,26-,27+,29-,30-/m1/s1.

What are the key properties of 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 714.69 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 58209321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).