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

C20H22O9 — CID 163025484

IUPAC2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESO=C(O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1Cc1ccccc1
InChIInChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-12-7-11(6-10-4-2-1-3-5-10)15(19(26)27)13(22)8-12/h1-5,7-8,14,16-18,20-25H,6,9H2,(H,26,27)
InChIKeyXTZXINIDCHJWNB-UHFFFAOYSA-N
MW406.39 g/mol
LogP-0.14
Rot. Bonds6

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

2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 163025484) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID163025484
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESO=C(O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1Cc1ccccc1
InChIInChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-12-7-11(6-10-4-2-1-3-5-10)15(19(26)27)13(22)8-12/h1-5,7-8,14,16-18,20-25H,6,9H2,(H,26,27)
InChIKeyXTZXINIDCHJWNB-UHFFFAOYSA-N
XLogP-0.14
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-6-(2-phenylethenyl)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163090868
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
benzyl 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 177417595
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
CID 24990278
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
CID 171356599

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 163025484) is 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is O=C(O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is XTZXINIDCHJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-12-7-11(6-10-4-2-1-3-5-10)15(19(26)27)13(22)8-12/h1-5,7-8,14,16-18,20-25H,6,9H2,(H,26,27).
What are the key properties of 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 406.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 163025484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).