(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol

C13H18N2O6 — CID 131884748

IUPAC(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m0/s1
InChIKeyCYKWATZSCQBYBA-SVNGYHJRSA-N
MW298.30 g/mol
LogP-1.97
Rot. Bonds6

About (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol

(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol (PubChem CID 131884748) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
PubChem CID131884748
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m0/s1
InChIKeyCYKWATZSCQBYBA-SVNGYHJRSA-N
XLogP-1.97
TPSA150.06 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3R,4R,5R)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 165358065
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 163787245
(1R,3R)-1-(5,6-dibromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 118153840
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 72947841
(2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151410
(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118128981
(1R,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118153866
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol (CID 131884748) is (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol is OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1.
What is the InChIKey of (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol?
The InChIKey is CYKWATZSCQBYBA-SVNGYHJRSA-N. The full InChI is InChI=1S/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol?
(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol has a molecular weight of 298.30 g/mol, XLogP of -1.97, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 131884748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).