2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C59H56N8O16 — CID 89121391

IUPAC2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)O[C@@H]3COC4[C@H](OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CO[C@@H]43)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C59H56N8O16/c1-4-75-56-60-47-28-17-27-46(55(69)81-58(2,3)82-57(70)80-49-37-77-52-48(36-76-53(49)52)79-50(68)29-16-24-43(83-67(73)74)35-78-66(71)72)51(47)64(56)34-38-30-32-39(33-31-38)44-25-14-15-26-45(44)54-61-62-63-65(54)59(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42/h5-15,17-23,25-28,30-33,43,48-49,52-53H,4,16,24,29,34-37H2,1-3H3/t43?,48-,49-,52?,53-/m1/s1
InChIKeyGIJFXXBLSIUEGC-AGCNGTHRSA-N
MW1133.14 g/mol
LogP8.72
Rot. Bonds24

About 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 89121391) has the molecular formula C59H56N8O16 and a molecular weight of 1133.14 g/mol. Its IUPAC name is 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID89121391
Molecular FormulaC59H56N8O16
Molecular Weight1133.14 g/mol
Exact Mass1132.38
IUPAC Name2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)O[C@@H]3COC4[C@H](OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CO[C@@H]43)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C59H56N8O16/c1-4-75-56-60-47-28-17-27-46(55(69)81-58(2,3)82-57(70)80-49-37-77-52-48(36-76-53(49)52)79-50(68)29-16-24-43(83-67(73)74)35-78-66(71)72)51(47)64(56)34-38-30-32-39(33-31-38)44-25-14-15-26-45(44)54-61-62-63-65(54)59(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42/h5-15,17-23,25-28,30-33,43,48-49,52-53H,4,16,24,29,34-37H2,1-3H3/t43?,48-,49-,52?,53-/m1/s1
InChIKeyGIJFXXBLSIUEGC-AGCNGTHRSA-N
XLogP8.72
TPSA281.98 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.14
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 89121391) is 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)O[C@@H]3COC4[C@H](OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CO[C@@H]43)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is GIJFXXBLSIUEGC-AGCNGTHRSA-N. The full InChI is InChI=1S/C59H56N8O16/c1-4-75-56-60-47-28-17-27-46(55(69)81-58(2,3)82-57(70)80-49-37-77-52-48(36-76-53(49)52)79-50(68)29-16-24-43(83-67(73)74)35-78-66(71)72)51(47)64(56)34-38-30-32-39(33-31-38)44-25-14-15-26-45(44)54-61-62-63-65(54)59(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42/h5-15,17-23,25-28,30-33,43,48-49,52-53H,4,16,24,29,34-37H2,1-3H3/t43?,48-,49-,52?,53-/m1/s1.
What are the key properties of 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 1133.14 g/mol, XLogP of 8.72, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 89121391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).