1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C37H43ClN8O14 — CID 44555798

About 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 44555798) has the molecular formula C37H43ClN8O14 and a molecular weight of 859.25 g/mol. Its IUPAC name is 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 44555798
• Molecular Formula: C37H43ClN8O14
• Molecular Weight: 859.25 g/mol
• Exact Mass: 858.26
• IUPAC Name: 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)O[C@H]2COC3C2OC[C@@H]3OCCCC(O[N+](=O)[O-])C(C)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C37H43ClN8O14/c1-4-5-12-30-39-34(38)31(44(30)18-23-13-15-24(16-14-23)25-9-6-7-10-26(25)35-40-42-43-41-35)36(47)56-22(3)57-37(48)58-29-20-55-32-28(19-54-33(29)32)53-17-8-11-27(60-46(51)52)21(2)59-45(49)50/h6-7,9-10,13-16,21-22,27-29,32-33H,4-5,8,11-12,17-20H2,1-3H3,(H,40,41,42,43)/t21?,22?,27?,28-,29-,32?,33?/m0/s1
• InChIKey: QGQDAHSTQQCFAQ-XYFLKQDRSA-N
• XLogP: 4.94
• TPSA: 266.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.25
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 44555798) is 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)O[C@H]2COC3C2OC[C@@H]3OCCCC(O[N+](=O)[O-])C(C)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is QGQDAHSTQQCFAQ-XYFLKQDRSA-N. The full InChI is InChI=1S/C37H43ClN8O14/c1-4-5-12-30-39-34(38)31(44(30)18-23-13-15-24(16-14-23)25-9-6-7-10-26(25)35-40-42-43-41-35)36(47)56-22(3)57-37(48)58-29-20-55-32-28(19-54-33(29)32)53-17-8-11-27(60-46(51)52)21(2)59-45(49)50/h6-7,9-10,13-16,21-22,27-29,32-33H,4-5,8,11-12,17-20H2,1-3H3,(H,40,41,42,43)/t21?,22?,27?,28-,29-,32?,33?/m0/s1.

What are the key properties of 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 859.25 g/mol, XLogP of 4.94, 21 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,6S)-3-(4,5-dinitrooxyhexoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 44555798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).