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

C20H22O9 — CID 74977156

IUPAC2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESOc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(OC1OCC(O)C(O)C1O)C2
InChIInChI=1S/C20H22O9/c21-11-3-1-9-6-16(29-20-18(26)17(25)14(24)8-27-20)19(28-15(9)7-11)10-2-4-12(22)13(23)5-10/h1-5,7,14,16-26H,6,8H2
InChIKeyAAXSQJZTSPDAGW-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.30
Rot. Bonds3

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

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 74977156) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
PubChem CID74977156
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESOc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(OC1OCC(O)C(O)C1O)C2
InChIInChI=1S/C20H22O9/c21-11-3-1-9-6-16(29-20-18(26)17(25)14(24)8-27-20)19(28-15(9)7-11)10-2-4-12(22)13(23)5-10/h1-5,7,14,16-26H,6,8H2
InChIKeyAAXSQJZTSPDAGW-UHFFFAOYSA-N
XLogP0.30
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10137895
(3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10160171
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 72551441
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887296
(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887300
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887299
(3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
CID 102059869
(2R,3R,4S,5R)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
CID 97052284
(2R,3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 126970087
(3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 10296721
(2R,3S,4R)-4-[2-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-4,5-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162973256
(2R,3R,4S,5R,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102460990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol (CID 74977156) is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol is Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(OC1OCC(O)C(O)C1O)C2.
What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is AAXSQJZTSPDAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9/c21-11-3-1-9-6-16(29-20-18(26)17(25)14(24)8-27-20)19(28-15(9)7-11)10-2-4-12(22)13(23)5-10/h1-5,7,14,16-26H,6,8H2.
What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 406.39 g/mol, XLogP of 0.30, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 74977156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).