2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

C20H20O11 — CID 162817420

IUPAC2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESO=C(OCC1OC(Oc2cccc(O)c2C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1
InChIInChI=1S/C20H20O11/c21-10-6-4-9(5-7-10)19(28)29-8-13-15(23)16(24)17(25)20(31-13)30-12-3-1-2-11(22)14(12)18(26)27/h1-7,13,15-17,20-25H,8H2,(H,26,27)
InChIKeyKENMNUYQYGNWNL-UHFFFAOYSA-N
MW436.37 g/mol
LogP-0.16
Rot. Bonds6

About 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid (PubChem CID 162817420) has the molecular formula C20H20O11 and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
PubChem CID162817420
Molecular FormulaC20H20O11
Molecular Weight436.37 g/mol
Exact Mass436.10
IUPAC Name2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESO=C(OCC1OC(Oc2cccc(O)c2C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1
InChIInChI=1S/C20H20O11/c21-10-6-4-9(5-7-10)19(28)29-8-13-15(23)16(24)17(25)20(31-13)30-12-3-1-2-11(22)14(12)18(26)27/h1-7,13,15-17,20-25H,8H2,(H,26,27)
InChIKeyKENMNUYQYGNWNL-UHFFFAOYSA-N
XLogP-0.16
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
CID 162890392
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 10741653
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
CID 46210881
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
CID 163185179

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid (CID 162817420) is 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid is O=C(OCC1OC(Oc2cccc(O)c2C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1.
What is the InChIKey of 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
The InChIKey is KENMNUYQYGNWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O11/c21-10-6-4-9(5-7-10)19(28)29-8-13-15(23)16(24)17(25)20(31-13)30-12-3-1-2-11(22)14(12)18(26)27/h1-7,13,15-17,20-25H,8H2,(H,26,27).
What are the key properties of 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid?
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid has a molecular weight of 436.37 g/mol, XLogP of -0.16, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 162817420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).