6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol

C20H37N3O7 — CID 122682447

IUPAC6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol
SMILESCOC1OC(Cn2cc(COCCOCCOCCC(C)C)nn2)C(O)C(O)C1C
InChIInChI=1S/C20H37N3O7/c1-14(2)5-6-27-7-8-28-9-10-29-13-16-11-23(22-21-16)12-17-19(25)18(24)15(3)20(26-4)30-17/h11,14-15,17-20,24-25H,5-10,12-13H2,1-4H3
InChIKeyYFLUYBYUCFUQHA-UHFFFAOYSA-N
MW431.53 g/mol
LogP0.60
Rot. Bonds14

About 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol

6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol (PubChem CID 122682447) has the molecular formula C20H37N3O7 and a molecular weight of 431.53 g/mol. Its IUPAC name is 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol.

Molecular Properties

Compound Name6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol
PubChem CID122682447
Molecular FormulaC20H37N3O7
Molecular Weight431.53 g/mol
Exact Mass431.26
IUPAC Name6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol
SMILESCOC1OC(Cn2cc(COCCOCCOCCC(C)C)nn2)C(O)C(O)C1C
InChIInChI=1S/C20H37N3O7/c1-14(2)5-6-27-7-8-28-9-10-29-13-16-11-23(22-21-16)12-17-19(25)18(24)15(3)20(26-4)30-17/h11,14-15,17-20,24-25H,5-10,12-13H2,1-4H3
InChIKeyYFLUYBYUCFUQHA-UHFFFAOYSA-N
XLogP0.60
TPSA117.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol 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

(3S,6R)-2-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-6-[(2R,4S,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644047
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793
3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide
CID 164517206
2-[7-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118261181
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 53254177
6-methoxy-5-methyl-2-[[5-(2-methylpropyl)-1,2-dihydrotriazol-3-yl]methyl]oxane-3,4-diol
CID 163855026
1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole
CID 176586840
(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-dipentoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644041
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl acetate
CID 45379336
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide
CID 122682571
(3S,4S,6R)-2-(azidomethyl)-6-[(2R,5S)-6-[[4-(1,3-didecoxypropan-2-yloxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 155644069

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol?
The IUPAC name of 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol (CID 122682447) is 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol.
What is the SMILES notation for 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol?
The canonical SMILES for 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol is COC1OC(Cn2cc(COCCOCCOCCC(C)C)nn2)C(O)C(O)C1C.
What is the InChIKey of 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol?
The InChIKey is YFLUYBYUCFUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O7/c1-14(2)5-6-27-7-8-28-9-10-29-13-16-11-23(22-21-16)12-17-19(25)18(24)15(3)20(26-4)30-17/h11,14-15,17-20,24-25H,5-10,12-13H2,1-4H3.
What are the key properties of 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol?
6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol has a molecular weight of 431.53 g/mol, XLogP of 0.60, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-methyl-2-[[4-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4-diol is sourced from PubChem (CID 122682447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).