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

C21H25N3O8 — CID 69007333

IUPAC(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCOc1ccc(Cn2nnc3cccc(O[C@]4(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c32)cc1
InChIInChI=1S/C21H25N3O8/c1-2-30-13-8-6-12(7-9-13)10-24-17-14(22-23-24)4-3-5-15(17)32-21(29)19(27)18(26)16(11-25)31-20(21)28/h3-9,16,18-20,25-29H,2,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyGLEQFEPHBBTBOF-RQXATKFSSA-N
MW447.44 g/mol
LogP-0.62
Rot. Bonds7

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

(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 69007333) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID69007333
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCCOc1ccc(Cn2nnc3cccc(O[C@]4(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c32)cc1
InChIInChI=1S/C21H25N3O8/c1-2-30-13-8-6-12(7-9-13)10-24-17-14(22-23-24)4-3-5-15(17)32-21(29)19(27)18(26)16(11-25)31-20(21)28/h3-9,16,18-20,25-29H,2,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyGLEQFEPHBBTBOF-RQXATKFSSA-N
XLogP-0.62
TPSA159.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(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,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69038186
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)sulfanylmethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
CID 68632321
(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
(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
2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814807
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 129218111
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11326994
(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87471803
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 69007333) is (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CCOc1ccc(Cn2nnc3cccc(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,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is GLEQFEPHBBTBOF-RQXATKFSSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-2-30-13-8-6-12(7-9-13)10-24-17-14(22-23-24)4-3-5-15(17)32-21(29)19(27)18(26)16(11-25)31-20(21)28/h3-9,16,18-20,25-29H,2,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 447.44 g/mol, XLogP of -0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-3-[3-[(4-ethoxyphenyl)methyl]benzotriazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69007333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).