5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid

C21H20O13 — CID 162890385

IUPAC5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(O)c(C(=O)c2c(O)cccc2OC2OC(CO)C(O)C(O)C2O)c(C(=O)O)c1
InChIInChI=1S/C21H20O13/c22-6-12-15(25)17(27)18(28)21(34-12)33-11-3-1-2-9(23)14(11)16(26)13-8(20(31)32)4-7(19(29)30)5-10(13)24/h1-5,12,15,17-18,21-25,27-28H,6H2,(H,29,30)(H,31,32)
InChIKeyWGJHPDSSDQSAFA-UHFFFAOYSA-N
MW480.38 g/mol
LogP-1.10
Rot. Bonds7

About 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid

5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid (PubChem CID 162890385) has the molecular formula C21H20O13 and a molecular weight of 480.38 g/mol. Its IUPAC name is 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid
PubChem CID162890385
Molecular FormulaC21H20O13
Molecular Weight480.38 g/mol
Exact Mass480.09
IUPAC Name5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(O)c(C(=O)c2c(O)cccc2OC2OC(CO)C(O)C(O)C2O)c(C(=O)O)c1
InChIInChI=1S/C21H20O13/c22-6-12-15(25)17(27)18(28)21(34-12)33-11-3-1-2-9(23)14(11)16(26)13-8(20(31)32)4-7(19(29)30)5-10(13)24/h1-5,12,15,17-18,21-25,27-28H,6H2,(H,29,30)(H,31,32)
InChIKeyWGJHPDSSDQSAFA-UHFFFAOYSA-N
XLogP-1.10
TPSA231.51 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.38
LogP ≤ 5-1.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
(9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162963310
(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818069
(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818068
4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162939651
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
4-hydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 11972449
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 163015532
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid (CID 162890385) is 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(O)c(C(=O)c2c(O)cccc2OC2OC(CO)C(O)C(O)C2O)c(C(=O)O)c1.
What is the InChIKey of 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is WGJHPDSSDQSAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O13/c22-6-12-15(25)17(27)18(28)21(34-12)33-11-3-1-2-9(23)14(11)16(26)13-8(20(31)32)4-7(19(29)30)5-10(13)24/h1-5,12,15,17-18,21-25,27-28H,6H2,(H,29,30)(H,31,32).
What are the key properties of 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid?
5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 480.38 g/mol, XLogP of -1.10, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 162890385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).