3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol

C13H20O6 — CID 18362183

IUPAC3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
SMILESCc1cc(OCC(O)CO)cc(OCC(O)CO)c1
InChIInChI=1S/C13H20O6/c1-9-2-12(18-7-10(16)5-14)4-13(3-9)19-8-11(17)6-15/h2-4,10-11,14-17H,5-8H2,1H3
InChIKeySXAGDFXPLQIHJT-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.54
Rot. Bonds8

About 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol

3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol (PubChem CID 18362183) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
PubChem CID18362183
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
SMILESCc1cc(OCC(O)CO)cc(OCC(O)CO)c1
InChIInChI=1S/C13H20O6/c1-9-2-12(18-7-10(16)5-14)4-13(3-9)19-8-11(17)6-15/h2-4,10-11,14-17H,5-8H2,1H3
InChIKeySXAGDFXPLQIHJT-UHFFFAOYSA-N
XLogP-0.54
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol
CID 70408589
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
CID 79682193
2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde
CID 87391738
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
1-[2,2-difluoroethyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 110936185
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-cyclopentyl-2-(3,5-dimethylphenoxy)ethanol
CID 113449276

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol (CID 18362183) is 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol is Cc1cc(OCC(O)CO)cc(OCC(O)CO)c1.
What is the InChIKey of 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol?
The InChIKey is SXAGDFXPLQIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9-2-12(18-7-10(16)5-14)4-13(3-9)19-8-11(17)6-15/h2-4,10-11,14-17H,5-8H2,1H3.
What are the key properties of 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol?
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol has a molecular weight of 272.30 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 18362183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).