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

C22H27N3O7 — CID 69005224

IUPAC(2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCc1ccc(Cn2nnc3cc(C)cc(O[C@]4(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c32)cc1
InChIInChI=1S/C22H27N3O7/c1-3-13-4-6-14(7-5-13)10-25-18-15(23-24-25)8-12(2)9-16(18)32-22(30)20(28)19(27)17(11-26)31-21(22)29/h4-9,17,19-21,26-30H,3,10-11H2,1-2H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyICMBKUBUCPOUDI-ICGSVKGVSA-N
MW445.47 g/mol
LogP-0.15
Rot. Bonds6

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

(2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 69005224) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID69005224
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCc1ccc(Cn2nnc3cc(C)cc(O[C@]4(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c32)cc1
InChIInChI=1S/C22H27N3O7/c1-3-13-4-6-14(7-5-13)10-25-18-15(23-24-25)8-12(2)9-16(18)32-22(30)20(28)19(27)17(11-26)31-21(22)29/h4-9,17,19-21,26-30H,3,10-11H2,1-2H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyICMBKUBUCPOUDI-ICGSVKGVSA-N
XLogP-0.15
TPSA150.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69005219
(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69007333
ethyl [(2R,3S,4S,5S,6R)-5-[3-[(4-ethylphenyl)methyl]benzotriazol-4-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 69004418
(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69038186
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
CID 68633268
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
CID 68632079
(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 91453405
[(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
CID 68630884
[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate
CID 25198101
2-[4-ethyl-2-(methylamino)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145396390
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 69005224) is (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CCc1ccc(Cn2nnc3cc(C)cc(O[C@]4(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c32)cc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is ICMBKUBUCPOUDI-ICGSVKGVSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-3-13-4-6-14(7-5-13)10-25-18-15(23-24-25)8-12(2)9-16(18)32-22(30)20(28)19(27)17(11-26)31-21(22)29/h4-9,17,19-21,26-30H,3,10-11H2,1-2H3/t17-,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 445.47 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-3-[3-[(4-ethylphenyl)methyl]-6-methylbenzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69005224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).