1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol

C12H18O6 — CID 170818728

IUPAC1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
SMILESCOc1cc(CO)cc(OC)c1C(O)C(O)CO
InChIInChI=1S/C12H18O6/c1-17-9-3-7(5-13)4-10(18-2)11(9)12(16)8(15)6-14/h3-4,8,12-16H,5-6H2,1-2H3
InChIKeySOUJQXSPNKUATJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.42
Rot. Bonds6

About 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol (PubChem CID 170818728) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
PubChem CID170818728
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
SMILESCOc1cc(CO)cc(OC)c1C(O)C(O)CO
InChIInChI=1S/C12H18O6/c1-17-9-3-7(5-13)4-10(18-2)11(9)12(16)8(15)6-14/h3-4,8,12-16H,5-6H2,1-2H3
InChIKeySOUJQXSPNKUATJ-UHFFFAOYSA-N
XLogP-0.42
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
1-(2-hydroxy-4,6-dimethoxyphenyl)propane-1,2,3-triol
CID 170819085
1-(3-ethoxy-4-methoxyphenyl)propane-1,2,3-triol
CID 170819078
[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 54470355
(3-bromo-4-fluoro-5-methoxyphenyl)methanol
CID 84698241
1-(3-amino-4-methoxyphenyl)propane-1,2,3-triol
CID 170817978
1-(2-fluoro-3-methoxyphenyl)propane-1,2,3-triol
CID 170819054
2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
CID 139407134
[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]methanol
CID 171014426
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol?
The IUPAC name of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol (CID 170818728) is 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol is COc1cc(CO)cc(OC)c1C(O)C(O)CO.
What is the InChIKey of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol?
The InChIKey is SOUJQXSPNKUATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-17-9-3-7(5-13)4-10(18-2)11(9)12(16)8(15)6-14/h3-4,8,12-16H,5-6H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol?
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol has a molecular weight of 258.27 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol is sourced from PubChem (CID 170818728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).