3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid

C21H22O10 — CID 131838979

IUPAC3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1O)c1cc(O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H22O10/c22-11-6-8-15(30-21-18(27)16(25)17(26)19(31-21)20(28)29)12(9-11)14(24)7-5-10-3-1-2-4-13(10)23/h1-4,6,8-9,16-19,21-23,25-27H,5,7H2,(H,28,29)
InChIKeyILDJHNMISBFHHG-UHFFFAOYSA-N
MW434.40 g/mol
LogP0.18
Rot. Bonds7

About 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 131838979) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid
PubChem CID131838979
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1O)c1cc(O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H22O10/c22-11-6-8-15(30-21-18(27)16(25)17(26)19(31-21)20(28)29)12(9-11)14(24)7-5-10-3-1-2-4-13(10)23/h1-4,6,8-9,16-19,21-23,25-27H,5,7H2,(H,28,29)
InChIKeyILDJHNMISBFHHG-UHFFFAOYSA-N
XLogP0.18
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131834457
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid
CID 131839127
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid (CID 131838979) is 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid is O=C(CCc1ccccc1O)c1cc(O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is ILDJHNMISBFHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O10/c22-11-6-8-15(30-21-18(27)16(25)17(26)19(31-21)20(28)29)12(9-11)14(24)7-5-10-3-1-2-4-13(10)23/h1-4,6,8-9,16-19,21-23,25-27H,5,7H2,(H,28,29).
What are the key properties of 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 434.40 g/mol, XLogP of 0.18, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131838979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).