[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

C19H20O9 — CID 73104452

IUPAC[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C19H20O9/c20-12-7-6-11(8-13(12)21)27-19-17(24)16(23)15(22)14(28-19)9-26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2
InChIKeyNAXRNCZKQQXVIW-UHFFFAOYSA-N
MW392.36 g/mol
LogP0.14
Rot. Bonds5

About [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 73104452) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID73104452
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Name[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C19H20O9/c20-12-7-6-11(8-13(12)21)27-19-17(24)16(23)15(22)14(28-19)9-26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2
InChIKeyNAXRNCZKQQXVIW-UHFFFAOYSA-N
XLogP0.14
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
CID 46210881
[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 74977677
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate
CID 10409977
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 73104452) is [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is O=C(OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is NAXRNCZKQQXVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O9/c20-12-7-6-11(8-13(12)21)27-19-17(24)16(23)15(22)14(28-19)9-26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2.
What are the key properties of [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 392.36 g/mol, XLogP of 0.14, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 73104452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).