This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Di-O-Methylcrenatin

PubChem CID: 10736338

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Di-O-Methylcrenatin, 64121-98-8, CHEBI:68338, 3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside, CHEMBL1923074, DTXSID101315734, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol, HY-N3763, AKOS040761617, FS-9281, NCGC00385556-01, DA-72793, CS-0024177, Q27136835, 4-(hydroxymethyl)-2,6-dimethoxyphenyl beta-D-glucopyranoside
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 368.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
Prediction Hob 1.0
Xlogp -2.0
Molecular Formula C15H22O9
Prediction Swissadme 0.0
Inchi Key RWIINOLFQCPJMH-VVSAWPALSA-N
Fcsp3 0.6
Logs -0.729
Rotatable Bond Count 6.0
Logd -0.881
Compound Name Di-O-Methylcrenatin
Prediction Hob Swissadme 0.0
Exact Mass 346.126
Formal Charge 0.0
Monoisotopic Mass 346.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 346.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -0.5477584000000006
Inchi InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
Smiles COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CO
Nring 2.0
Defined Bond Stereocenter Count 0.0