(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C22H26N2O7 — CID 69038186

IUPAC(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCc1ccc(Cn2cnc3cccc(O[C@@]4(O)[C@H](O)O[C@@H](CO)[C@H](O)[C@H]4O)c32)cc1
InChIInChI=1S/C22H26N2O7/c1-2-13-6-8-14(9-7-13)10-24-12-23-15-4-3-5-16(18(15)24)31-22(29)20(27)19(26)17(11-25)30-21(22)28/h3-9,12,17,19-21,25-29H,2,10-11H2,1H3/t17-,19-,20+,21+,22+/m0/s1
InChIKeyUCPBEDWGQQNUNY-XBJCXQGOSA-N
MW430.46 g/mol
LogP0.15
Rot. Bonds6

About (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 69038186) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID69038186
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCc1ccc(Cn2cnc3cccc(O[C@@]4(O)[C@H](O)O[C@@H](CO)[C@H](O)[C@H]4O)c32)cc1
InChIInChI=1S/C22H26N2O7/c1-2-13-6-8-14(9-7-13)10-24-12-23-15-4-3-5-16(18(15)24)31-22(29)20(27)19(26)17(11-25)30-21(22)28/h3-9,12,17,19-21,25-29H,2,10-11H2,1H3/t17-,19-,20+,21+,22+/m0/s1
InChIKeyUCPBEDWGQQNUNY-XBJCXQGOSA-N
XLogP0.15
TPSA137.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 69038186) is (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CCc1ccc(Cn2cnc3cccc(O[C@@]4(O)[C@H](O)O[C@@H](CO)[C@H](O)[C@H]4O)c32)cc1.
What is the InChIKey of (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is UCPBEDWGQQNUNY-XBJCXQGOSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-2-13-6-8-14(9-7-13)10-24-12-23-15-4-3-5-16(18(15)24)31-22(29)20(27)19(26)17(11-25)30-21(22)28/h3-9,12,17,19-21,25-29H,2,10-11H2,1H3/t17-,19-,20+,21+,22+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 430.46 g/mol, XLogP of 0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69038186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).