(3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

C11H16N2O3 — CID 1378893

IUPAC(3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESON1C(c2ccco2)N(O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H16N2O3/c14-12-8-4-1-2-5-9(8)13(15)11(12)10-6-3-7-16-10/h3,6-9,11,14-15H,1-2,4-5H2/t8-,9-/m1/s1
InChIKeyHIPNFZIQMQNKHY-RKDXNWHRSA-N
MW224.26 g/mol
LogP1.99
Rot. Bonds1

About (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

(3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 1378893) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name(3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID1378893
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESON1C(c2ccco2)N(O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H16N2O3/c14-12-8-4-1-2-5-9(8)13(15)11(12)10-6-3-7-16-10/h3,6-9,11,14-15H,1-2,4-5H2/t8-,9-/m1/s1
InChIKeyHIPNFZIQMQNKHY-RKDXNWHRSA-N
XLogP1.99
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-(furan-2-yl)cyclohexan-1-ol
CID 95256771
(2S)-2-(furan-2-yl)-1-propan-2-ylpiperidine
CID 124500854
(2S)-2-(furan-2-yl)-1-methylpyrrolidine
CID 24894514
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
(3R)-2-benzyl-3-(furan-2-yl)-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-1-one
CID 167572151
2-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]acetic acid
CID 42575452
(2R)-2-(furan-2-yl)-1-propylpiperidine
CID 124500851
(2R)-2-(furan-2-yl)-1-(2-methylpropyl)piperidine
CID 124500855
(2S)-1-butyl-2-(furan-2-yl)piperidine
CID 124500858
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
1-[2-(furan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51346068

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 1378893) is (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is ON1C(c2ccco2)N(O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is HIPNFZIQMQNKHY-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-12-8-4-1-2-5-9(8)13(15)11(12)10-6-3-7-16-10/h3,6-9,11,14-15H,1-2,4-5H2/t8-,9-/m1/s1.
What are the key properties of (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
(3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 224.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(furan-2-yl)-1,3-dihydroxy-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 1378893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).