trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate

C13H18N2O5 — CID 139077353

IUPACtrans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate
SMILESO.OC1[C@H](O)CC(O)(c2nc3ccccc3[nH]2)C[C@H]1O
InChIInChI=1S/C13H16N2O4.H2O/c16-9-5-13(19,6-10(17)11(9)18)12-14-7-3-1-2-4-8(7)15-12;/h1-4,9-11,16-19H,5-6H2,(H,14,15);1H2/t9-,10-,11?,13?;/m1./s1
InChIKeyGPLSZKUQQZSOJV-JMCAUHRNSA-N
MW282.30 g/mol
LogP-1.20
Rot. Bonds1

About trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate

trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate (PubChem CID 139077353) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate.

Molecular Properties

Compound Nametrans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate
PubChem CID139077353
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametrans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate
SMILESO.OC1[C@H](O)CC(O)(c2nc3ccccc3[nH]2)C[C@H]1O
InChIInChI=1S/C13H16N2O4.H2O/c16-9-5-13(19,6-10(17)11(9)18)12-14-7-3-1-2-4-8(7)15-12;/h1-4,9-11,16-19H,5-6H2,(H,14,15);1H2/t9-,10-,11?,13?;/m1./s1
InChIKeyGPLSZKUQQZSOJV-JMCAUHRNSA-N
XLogP-1.20
TPSA141.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate?
The IUPAC name of trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate (CID 139077353) is trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate.
What is the SMILES notation for trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate?
The canonical SMILES for trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate is O.OC1[C@H](O)CC(O)(c2nc3ccccc3[nH]2)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate?
The InChIKey is GPLSZKUQQZSOJV-JMCAUHRNSA-N. The full InChI is InChI=1S/C13H16N2O4.H2O/c16-9-5-13(19,6-10(17)11(9)18)12-14-7-3-1-2-4-8(7)15-12;/h1-4,9-11,16-19H,5-6H2,(H,14,15);1H2/t9-,10-,11?,13?;/m1./s1.
What are the key properties of trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate?
trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate has a molecular weight of 282.30 g/mol, XLogP of -1.20, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-(1H-benzimidazol-2-yl)cyclohexane-1,2,3,5-tetrol;hydrate is sourced from PubChem (CID 139077353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).