2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol

C17H18O7 — CID 133064587

IUPAC2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol
SMILESCCOC1(O)Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C17H18O7/c1-2-23-17(22)8-11-13(20)6-10(18)7-15(11)24-16(17)9-3-4-12(19)14(21)5-9/h3-7,16,18-22H,2,8H2,1H3
InChIKeyLVKQXLPHFWTKIM-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.91
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol

2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol (PubChem CID 133064587) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol
PubChem CID133064587
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol
SMILESCCOC1(O)Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C17H18O7/c1-2-23-17(22)8-11-13(20)6-10(18)7-15(11)24-16(17)9-3-4-12(19)14(21)5-9/h3-7,16,18-22H,2,8H2,1H3
InChIKeyLVKQXLPHFWTKIM-UHFFFAOYSA-N
XLogP1.91
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
CID 71260763
1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one
CID 91061937
2-(4-hydroxyphenyl)-3-methoxy-2,4-dihydrochromene-3,5,7-triol
CID 71007772
(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol
CID 91206714
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
(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,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
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
CID 70318924

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol (CID 133064587) is 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol is CCOC1(O)Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol?
The InChIKey is LVKQXLPHFWTKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-2-23-17(22)8-11-13(20)6-10(18)7-15(11)24-16(17)9-3-4-12(19)14(21)5-9/h3-7,16,18-22H,2,8H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol?
2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol has a molecular weight of 334.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol is sourced from PubChem (CID 133064587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).