8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

C21H20O10 — CID 162928598

IUPAC8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2c(C3OC(C(O)CO)C(O)C3O)c(O)cc(O)c12
InChIInChI=1S/C21H20O10/c22-6-13(26)19-17(28)18(29)21(31-19)15-12(25)5-11(24)14-16(27)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-26,28-29H,6H2
InChIKeyIJNNRBJJPRWDMO-UHFFFAOYSA-N
MW432.38 g/mol
LogP0.09
Rot. Bonds4

About 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one (PubChem CID 162928598) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID162928598
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2c(C3OC(C(O)CO)C(O)C3O)c(O)cc(O)c12
InChIInChI=1S/C21H20O10/c22-6-13(26)19-17(28)18(29)21(31-19)15-12(25)5-11(24)14-16(27)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-26,28-29H,6H2
InChIKeyIJNNRBJJPRWDMO-UHFFFAOYSA-N
XLogP0.09
TPSA181.05 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 50.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 26495997
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 14332014
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163028128
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(2-methylpropyl)chromen-4-one
CID 135200514
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 54291494
8-[(2S,3R,4R,5S,6R)-6-[dideuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 50992969
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162867640
5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 163030491
5-hydroxy-3-(4-hydroxyphenyl)-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71825881
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162921450
5-hydroxy-3-(4-hydroxyphenyl)-10-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826516
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 125038412

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one (CID 162928598) is 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one is O=c1c(-c2ccc(O)cc2)coc2c(C3OC(C(O)CO)C(O)C3O)c(O)cc(O)c12.
What is the InChIKey of 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is IJNNRBJJPRWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10/c22-6-13(26)19-17(28)18(29)21(31-19)15-12(25)5-11(24)14-16(27)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-26,28-29H,6H2.
What are the key properties of 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one?
8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.09, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162928598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).