[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate

C21H24O9 — CID 162932292

IUPAC[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
SMILESCOc1cc(CO)ccc1OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3
InChIKeyUFMHRCWIOQTPRQ-UHFFFAOYSA-N
MW420.41 g/mol
LogP0.23
Rot. Bonds7

About [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate

[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate (PubChem CID 162932292) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
PubChem CID162932292
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
SMILESCOc1cc(CO)ccc1OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3
InChIKeyUFMHRCWIOQTPRQ-UHFFFAOYSA-N
XLogP0.23
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[(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-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 163079231
[(2R,3S,4S,5R,6S)-6-(2-formyl-4-hydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 57409244
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 162838771
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate (CID 162932292) is [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate is COc1cc(CO)ccc1OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate?
The InChIKey is UFMHRCWIOQTPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate?
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate has a molecular weight of 420.41 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 162932292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).