(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C13H11ClFIN2O4 — CID 118285496

IUPAC(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2Oc1nc2c(F)c(I)c(Cl)cc2[nH]1
InChIInChI=1S/C13H11ClFIN2O4/c14-4-1-5-10(8(15)9(4)16)18-13(17-5)22-7-3-21-11-6(19)2-20-12(7)11/h1,6-7,11-12,19H,2-3H2,(H,17,18)/t6-,7+,11+,12+/m1/s1
InChIKeyKPVTZHMFYOMLHV-PFSXBIFSSA-N
MW440.60 g/mol
LogP1.87
Rot. Bonds2

About (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118285496) has the molecular formula C13H11ClFIN2O4 and a molecular weight of 440.60 g/mol. Its IUPAC name is (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118285496
Molecular FormulaC13H11ClFIN2O4
Molecular Weight440.60 g/mol
Exact Mass439.94
IUPAC Name(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2Oc1nc2c(F)c(I)c(Cl)cc2[nH]1
InChIInChI=1S/C13H11ClFIN2O4/c14-4-1-5-10(8(15)9(4)16)18-13(17-5)22-7-3-21-11-6(19)2-20-12(7)11/h1,6-7,11-12,19H,2-3H2,(H,17,18)/t6-,7+,11+,12+/m1/s1
InChIKeyKPVTZHMFYOMLHV-PFSXBIFSSA-N
XLogP1.87
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[(4,6-difluoro-5-methyl-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 139505054
(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285495
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenoxy)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737409
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(3,5-difluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737793
(3aR,6aR)-6-[[6-chloro-5-[6-(iodomethyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176678669
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424616
(3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145017322
(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751
(3R,3aR,6R,6aR)-6-[(5-benzyl-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159710766
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropyloxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424719
(3R,6R)-6-[[6-chloro-5-(1,3-thiazol-5-ylmethoxy)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737384

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118285496) is (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2Oc1nc2c(F)c(I)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is KPVTZHMFYOMLHV-PFSXBIFSSA-N. The full InChI is InChI=1S/C13H11ClFIN2O4/c14-4-1-5-10(8(15)9(4)16)18-13(17-5)22-7-3-21-11-6(19)2-20-12(7)11/h1,6-7,11-12,19H,2-3H2,(H,17,18)/t6-,7+,11+,12+/m1/s1.
What are the key properties of (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 440.60 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aS)-6-[(6-chloro-4-fluoro-5-iodo-1H-benzimidazol-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118285496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).