(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C19H20N2O4 — CID 165417763

IUPAC(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1ccc2oc(-c3nccn3[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)c(C)c2c1
InChIInChI=1S/C19H20N2O4/c1-10-3-4-15-12(7-10)11(2)16(25-15)19-20-5-6-21(19)13-8-23-18-14(22)9-24-17(13)18/h3-7,13-14,17-18,22H,8-9H2,1-2H3/t13-,14+,17+,18+/m0/s1
InChIKeyUKOPZNGMKSHOLK-MJSCVDMRSA-N
MW340.38 g/mol
LogP2.61
Rot. Bonds2

About (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165417763) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165417763
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCc1ccc2oc(-c3nccn3[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)c(C)c2c1
InChIInChI=1S/C19H20N2O4/c1-10-3-4-15-12(7-10)11(2)16(25-15)19-20-5-6-21(19)13-8-23-18-14(22)9-24-17(13)18/h3-7,13-14,17-18,22H,8-9H2,1-2H3/t13-,14+,17+,18+/m0/s1
InChIKeyUKOPZNGMKSHOLK-MJSCVDMRSA-N
XLogP2.61
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Related Compounds

2-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(3R,4R)-4-methoxyoxolan-3-yl]imidazole
CID 155495850
(3S,3aR,6R,6aR)-3-[2-(3,4-dichlorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419975
(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 166612280
(3R,3aR,6R,6aR)-3-[2-(1-benzothiophen-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426027
(3R,3aR,6R,6aR)-3-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419054
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598465
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417753
(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598620
N,N-dimethyl-1-[(3S,4S)-4-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166623939
actinium;8-methyldibenzofuran-2-ol
CID 18739071
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2,5-dimethylphenyl)acetamide
CID 155915771
4-(3,5-dimethyl-1-benzofuran-2-yl)-1-(2-pyrazol-1-ylethyl)triazole
CID 72930393

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165417763) is (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is Cc1ccc2oc(-c3nccn3[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)c(C)c2c1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is UKOPZNGMKSHOLK-MJSCVDMRSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-10-3-4-15-12(7-10)11(2)16(25-15)19-20-5-6-21(19)13-8-23-18-14(22)9-24-17(13)18/h3-7,13-14,17-18,22H,8-9H2,1-2H3/t13-,14+,17+,18+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 340.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165417763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).