3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol

C11H14O5 — CID 162376828

IUPAC3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol
SMILESCC1Oc2cc(O)cc(O)c2C(O)C1CO
InChIInChI=1S/C11H14O5/c1-5-7(4-12)11(15)10-8(14)2-6(13)3-9(10)16-5/h2-3,5,7,11-15H,4H2,1H3
InChIKeyPMYSYTXCAADCPB-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.52
Rot. Bonds1

About 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol

3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol (PubChem CID 162376828) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol
PubChem CID162376828
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol
SMILESCC1Oc2cc(O)cc(O)c2C(O)C1CO
InChIInChI=1S/C11H14O5/c1-5-7(4-12)11(15)10-8(14)2-6(13)3-9(10)16-5/h2-3,5,7,11-15H,4H2,1H3
InChIKeyPMYSYTXCAADCPB-UHFFFAOYSA-N
XLogP0.52
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
CID 66548355
2-[2,4-dihydroxy-3-(2,4,6-trihydroxyphenyl)cyclobutyl]benzene-1,3,5-triol
CID 20730795
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
CID 163046259
(2S,3R,4R)-3-[(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
CID 162877169
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2-ethoxyethoxy)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 102483102
4,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-3-one
CID 91079214
2-phenyl-2,4-dihydrochromene-3,3,4,5,7-pentol
CID 70700187
4,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-3-one
CID 121493978
4-methyl-2-(3,4,5-trihydroxyphenyl)-4H-chromene-3,5,7-triol
CID 130335412
5,7-dihydroxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 102076167
2-(4-hydroxy-3-methoxyphenyl)-7-[2-(2,3,5-trihydroxyphenoxy)-2-(3,4,5-trihydroxyphenyl)ethoxy]-3,4-dihydro-2H-chromene-3,4,5-triol
CID 25006151
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol?
The IUPAC name of 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol (CID 162376828) is 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol.
What is the SMILES notation for 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol?
The canonical SMILES for 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol is CC1Oc2cc(O)cc(O)c2C(O)C1CO.
What is the InChIKey of 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol?
The InChIKey is PMYSYTXCAADCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-5-7(4-12)11(15)10-8(14)2-6(13)3-9(10)16-5/h2-3,5,7,11-15H,4H2,1H3.
What are the key properties of 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol?
3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol has a molecular weight of 226.23 g/mol, XLogP of 0.52, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-chromene-4,5,7-triol is sourced from PubChem (CID 162376828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).