2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26O9 — CID 131751358

IUPAC2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(C2COc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3C2)c(O)c1
InChIInChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3
InChIKeyNJODPRHPJQYTHX-UHFFFAOYSA-N
MW434.44 g/mol
LogP0.30
Rot. Bonds5

About 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131751358) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131751358
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(C2COc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3C2)c(O)c1
InChIInChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3
InChIKeyNJODPRHPJQYTHX-UHFFFAOYSA-N
XLogP0.30
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131751358) is 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(C2COc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3C2)c(O)c1.
What is the InChIKey of 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NJODPRHPJQYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3.
What are the key properties of 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 434.44 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131751358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).