(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol

C60H60Cl2N6O11 — CID 163988794

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol (PubChem CID 163988794) has the molecular formula C60H60Cl2N6O11 and a molecular weight of 1112.08 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol
• PubChem CID: 163988794
• Molecular Formula: C60H60Cl2N6O11
• Molecular Weight: 1112.08 g/mol
• Exact Mass: 1110.37
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol
• SMILES: O=Cc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.OCC1CN(Cc2ccc(-c3ccc(-c4cc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)C1.OCC1CNC1
• InChI: InChI=1S/C30H30ClN3O5.C26H21ClN2O5.C4H9NO/c31-23-10-25-24(32-30(33-25)39-27-16-38-28-26(36)15-37-29(27)28)9-22(23)21-7-5-20(6-8-21)19-3-1-17(2-4-19)11-34-12-18(13-34)14-35;27-19-10-21-20(28-26(29-21)34-23-13-33-24-22(31)12-32-25(23)24)9-18(19)17-7-5-16(6-8-17)15-3-1-14(11-30)2-4-15;6-3-4-1-5-2-4/h1-10,18,26-29,35-36H,11-16H2,(H,32,33);1-11,22-25,31H,12-13H2,(H,28,29);4-6H,1-3H2/t26-,27-,28-,29-;22-,23-,24-,25-;/m11./s1
• InChIKey: TYSHFJGDDFFCEL-WSPPZTSOSA-N
• XLogP: 7.35
• TPSA: 226.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.08
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol (CID 163988794) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol is O=Cc1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.OCC1CN(Cc2ccc(-c3ccc(-c4cc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)C1.OCC1CNC1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol?

The InChIKey is TYSHFJGDDFFCEL-WSPPZTSOSA-N. The full InChI is InChI=1S/C30H30ClN3O5.C26H21ClN2O5.C4H9NO/c31-23-10-25-24(32-30(33-25)39-27-16-38-28-26(36)15-37-29(27)28)9-22(23)21-7-5-20(6-8-21)19-3-1-17(2-4-19)11-34-12-18(13-34)14-35;27-19-10-21-20(28-26(29-21)34-23-13-33-24-22(31)12-32-25(23)24)9-18(19)17-7-5-16(6-8-17)15-3-1-14(11-30)2-4-15;6-3-4-1-5-2-4/h1-10,18,26-29,35-36H,11-16H2,(H,32,33);1-11,22-25,31H,12-13H2,(H,28,29);4-6H,1-3H2/t26-,27-,28-,29-;22-,23-,24-,25-;/m11./s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol has a molecular weight of 1112.08 g/mol, XLogP of 7.35, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]benzaldehyde;azetidin-3-ylmethanol is sourced from PubChem (CID 163988794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).