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

C25H21FN2O6 — CID 118640066

IUPAC2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1cccc(O)c1-c1ccc(-c2cc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1
InChIInChI=1S/C25H21FN2O6/c26-15-9-17-16(27-25(28-17)34-21-11-33-23-20(31)10-32-24(21)23)8-14(15)12-4-6-13(7-5-12)22-18(29)2-1-3-19(22)30/h1-9,20-21,23-24,29-31H,10-11H2,(H,27,28)/t20-,21-,23-,24-/m1/s1
InChIKeyIAGMZTQNDGONIP-LUGTWXOSSA-N
MW464.45 g/mol
LogP3.35
Rot. Bonds4

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

2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 118640066) has the molecular formula C25H21FN2O6 and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID118640066
Molecular FormulaC25H21FN2O6
Molecular Weight464.45 g/mol
Exact Mass464.14
IUPAC Name2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1cccc(O)c1-c1ccc(-c2cc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1
InChIInChI=1S/C25H21FN2O6/c26-15-9-17-16(27-25(28-17)34-21-11-33-23-20(31)10-32-24(21)23)8-14(15)12-4-6-13(7-5-12)22-18(29)2-1-3-19(22)30/h1-9,20-21,23-24,29-31H,10-11H2,(H,27,28)/t20-,21-,23-,24-/m1/s1
InChIKeyIAGMZTQNDGONIP-LUGTWXOSSA-N
XLogP3.35
TPSA117.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol (CID 118640066) is 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol is Oc1cccc(O)c1-c1ccc(-c2cc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1.
What is the InChIKey of 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is IAGMZTQNDGONIP-LUGTWXOSSA-N. The full InChI is InChI=1S/C25H21FN2O6/c26-15-9-17-16(27-25(28-17)34-21-11-33-23-20(31)10-32-24(21)23)8-14(15)12-4-6-13(7-5-12)22-18(29)2-1-3-19(22)30/h1-9,20-21,23-24,29-31H,10-11H2,(H,27,28)/t20-,21-,23-,24-/m1/s1.
What are the key properties of 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol?
2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 464.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-benzimidazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 118640066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).