[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

C21H22O11 — CID 177496277

IUPAC[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
SMILESO=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H22O11/c22-8-16-17(27)18(28)19(32-20(29)10-1-4-12(23)5-2-10)21(31-16)30-9-15(26)11-3-6-13(24)14(25)7-11/h1-7,16-19,21-25,27-28H,8-9H2/t16-,17-,18+,19-,21-/m1/s1
InChIKeyFRAAWBQCAUMQLN-GQUPQBGVSA-N
MW450.40 g/mol
LogP-0.33
Rot. Bonds7

About [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate (PubChem CID 177496277) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
PubChem CID177496277
Molecular FormulaC21H22O11
Molecular Weight450.40 g/mol
Exact Mass450.12
IUPAC Name[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
SMILESO=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H22O11/c22-8-16-17(27)18(28)19(32-20(29)10-1-4-12(23)5-2-10)21(31-16)30-9-15(26)11-3-6-13(24)14(25)7-11/h1-7,16-19,21-25,27-28H,8-9H2/t16-,17-,18+,19-,21-/m1/s1
InChIKeyFRAAWBQCAUMQLN-GQUPQBGVSA-N
XLogP-0.33
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 85355170
[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
CID 85235549
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163015860
[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 92967410
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 73077078
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 175675691

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate (CID 177496277) is [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate is O=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate?
The InChIKey is FRAAWBQCAUMQLN-GQUPQBGVSA-N. The full InChI is InChI=1S/C21H22O11/c22-8-16-17(27)18(28)19(32-20(29)10-1-4-12(23)5-2-10)21(31-16)30-9-15(26)11-3-6-13(24)14(25)7-11/h1-7,16-19,21-25,27-28H,8-9H2/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate?
[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate has a molecular weight of 450.40 g/mol, XLogP of -0.33, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate is sourced from PubChem (CID 177496277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).