2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol

C26H24N2O7 — CID 144987945

About 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol

2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 144987945) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol
• PubChem CID: 144987945
• Molecular Formula: C26H24N2O7
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol
• SMILES: COc1cc2nc(O[C@@H]3CO[C@@H]4C(O)CO[C@@H]43)[nH]c2cc1-c1ccc(-c2c(O)cccc2O)cc1
• InChI: InChI=1S/C26H24N2O7/c1-32-21-10-17-16(27-26(28-17)35-22-12-34-24-20(31)11-33-25(22)24)9-15(21)13-5-7-14(8-6-13)23-18(29)3-2-4-19(23)30/h2-10,20,22,24-25,29-31H,11-12H2,1H3,(H,27,28)/t20?,22-,24-,25-/m1/s1
• InChIKey: WBGUNUGSRDAWAT-TUFHWDKSSA-N
• XLogP: 3.22
• TPSA: 126.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?

The IUPAC name of 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol (CID 144987945) is 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol.

What is the SMILES notation for 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?

The canonical SMILES for 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol is COc1cc2nc(O[C@@H]3CO[C@@H]4C(O)CO[C@@H]43)[nH]c2cc1-c1ccc(-c2c(O)cccc2O)cc1.

What is the InChIKey of 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?

The InChIKey is WBGUNUGSRDAWAT-TUFHWDKSSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-32-21-10-17-16(27-26(28-17)35-22-12-34-24-20(31)11-33-25(22)24)9-15(21)13-5-7-14(8-6-13)23-18(29)3-2-4-19(23)30/h2-10,20,22,24-25,29-31H,11-12H2,1H3,(H,27,28)/t20?,22-,24-,25-/m1/s1.

What are the key properties of 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?

2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 476.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-methoxy-3H-benzimidazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 144987945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).