1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C43H42N4O9 — CID 143907493

IUPAC1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC=O)cc1
InChIInChI=1S/C43H42N4O9/c1-5-10-37-45-38-25(2)19-29(41-44-32-13-8-9-14-33(32)46(41)4)20-34(38)47(37)21-27-15-17-28(18-16-27)30-11-6-7-12-31(30)42(49)54-26(3)55-43(50)56-36-23-52-39-35(53-24-48)22-51-40(36)39/h6-9,11-20,24,26,35-36,39-40H,5,10,21-23H2,1-4H3/t26?,35-,36-,39+,40+/m0/s1
InChIKeyQQLKAUWXESSCKI-IEUNAVBBSA-N
MW758.83 g/mol
LogP6.93
Rot. Bonds12

About 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 143907493) has the molecular formula C43H42N4O9 and a molecular weight of 758.83 g/mol. Its IUPAC name is 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID143907493
Molecular FormulaC43H42N4O9
Molecular Weight758.83 g/mol
Exact Mass758.30
IUPAC Name1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC=O)cc1
InChIInChI=1S/C43H42N4O9/c1-5-10-37-45-38-25(2)19-29(41-44-32-13-8-9-14-33(32)46(41)4)20-34(38)47(37)21-27-15-17-28(18-16-27)30-11-6-7-12-31(30)42(49)54-26(3)55-43(50)56-36-23-52-39-35(53-24-48)22-51-40(36)39/h6-9,11-20,24,26,35-36,39-40H,5,10,21-23H2,1-4H3/t26?,35-,36-,39+,40+/m0/s1
InChIKeyQQLKAUWXESSCKI-IEUNAVBBSA-N
XLogP6.93
TPSA142.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

1-[[(3R,3aR,6S,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 58209421
1-[[(3R,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 58209413
1-[(1S,3R)-3-methoxycyclopentanecarbonyl]oxyethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 89060476
1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856
CID 50991152
CID 50991152
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
CID 46782985
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde
CID 15295804
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 143907493) is 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)OC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC=O)cc1.
What is the InChIKey of 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is QQLKAUWXESSCKI-IEUNAVBBSA-N. The full InChI is InChI=1S/C43H42N4O9/c1-5-10-37-45-38-25(2)19-29(41-44-32-13-8-9-14-33(32)46(41)4)20-34(38)47(37)21-27-15-17-28(18-16-27)30-11-6-7-12-31(30)42(49)54-26(3)55-43(50)56-36-23-52-39-35(53-24-48)22-51-40(36)39/h6-9,11-20,24,26,35-36,39-40H,5,10,21-23H2,1-4H3/t26?,35-,36-,39+,40+/m0/s1.
What are the key properties of 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 758.83 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,3aR,6S,6aR)-3-formyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 143907493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).