3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

C21H22O11 — CID 74977373

IUPAC3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
SMILESO=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OCC1c1ccc(O)cc1O
InChIInChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2
InChIKeyCGRZFWSCUINYCK-UHFFFAOYSA-N
MW450.40 g/mol
LogP-0.62
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (PubChem CID 74977373) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
PubChem CID74977373
Molecular FormulaC21H22O11
Molecular Weight450.40 g/mol
Exact Mass450.12
IUPAC Name3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
SMILESO=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OCC1c1ccc(O)cc1O
InChIInChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2
InChIKeyCGRZFWSCUINYCK-UHFFFAOYSA-N
XLogP-0.62
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.40
LogP ≤ 5-0.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 163047816
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 21155689
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162965591
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162965592
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 175807726
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 6454154
(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 124871884
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 162920074
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
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 132512594
(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
CID 163098837

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (CID 74977373) is 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OCC1c1ccc(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?
The InChIKey is CGRZFWSCUINYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2.
What are the key properties of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one has a molecular weight of 450.40 g/mol, XLogP of -0.62, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 74977373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).