(3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol

C27H25ClN2O6S — CID 139504880

About (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol

(3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol (PubChem CID 139504880) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
• PubChem CID: 139504880
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol
• SMILES: C[C@]12OC[C@@H](Oc3nc4cc(-c5ccc(-c6ccc(S(C)(=O)=O)cc6)cc5)c(Cl)cc4[nH]3)[C@H]1OC[C@H]2O
• InChI: InChI=1S/C27H25ClN2O6S/c1-27-24(31)14-34-25(27)23(13-35-27)36-26-29-21-11-19(20(28)12-22(21)30-26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)37(2,32)33/h3-12,23-25,31H,13-14H2,1-2H3,(H,29,30)/t23-,24-,25-,27-/m1/s1
• InChIKey: ORFOUFIVOZSHTH-DLGLWYJGSA-N
• XLogP: 4.25
• TPSA: 110.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?

The IUPAC name of (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol (CID 139504880) is (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol is C[C@]12OC[C@@H](Oc3nc4cc(-c5ccc(-c6ccc(S(C)(=O)=O)cc6)cc5)c(Cl)cc4[nH]3)[C@H]1OC[C@H]2O.

What is the InChIKey of (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?

The InChIKey is ORFOUFIVOZSHTH-DLGLWYJGSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-27-24(31)14-34-25(27)23(13-35-27)36-26-29-21-11-19(20(28)12-22(21)30-26)17-5-3-15(4-6-17)16-7-9-18(10-8-16)37(2,32)33/h3-12,23-25,31H,13-14H2,1-2H3,(H,29,30)/t23-,24-,25-,27-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol?

(3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol has a molecular weight of 541.03 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6-ol is sourced from PubChem (CID 139504880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).