2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C21H25NO8 — CID 59056011

IUPAC2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCc1ccc(CNC(=O)c2c(O)cccc2OC2O[C@H](CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H25NO8/c1-11-5-7-12(8-6-11)9-22-20(28)16-13(24)3-2-4-14(16)29-21-19(27)18(26)17(25)15(10-23)30-21/h2-8,15,17-19,21,23-27H,9-10H2,1H3,(H,22,28)/t15-,17?,18?,19?,21?/m1/s1
InChIKeyZVNCPPCENUGZBZ-OQNUJHGRSA-N
MW419.43 g/mol
LogP-0.19
Rot. Bonds6

About 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 59056011) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID59056011
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCc1ccc(CNC(=O)c2c(O)cccc2OC2O[C@H](CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H25NO8/c1-11-5-7-12(8-6-11)9-22-20(28)16-13(24)3-2-4-14(16)29-21-19(27)18(26)17(25)15(10-23)30-21/h2-8,15,17-19,21,23-27H,9-10H2,1H3,(H,22,28)/t15-,17?,18?,19?,21?/m1/s1
InChIKeyZVNCPPCENUGZBZ-OQNUJHGRSA-N
XLogP-0.19
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 10203155
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one
CID 10716489
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 11383983
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 59056011) is 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is Cc1ccc(CNC(=O)c2c(O)cccc2OC2O[C@H](CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is ZVNCPPCENUGZBZ-OQNUJHGRSA-N. The full InChI is InChI=1S/C21H25NO8/c1-11-5-7-12(8-6-11)9-22-20(28)16-13(24)3-2-4-14(16)29-21-19(27)18(26)17(25)15(10-23)30-21/h2-8,15,17-19,21,23-27H,9-10H2,1H3,(H,22,28)/t15-,17?,18?,19?,21?/m1/s1.
What are the key properties of 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 419.43 g/mol, XLogP of -0.19, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 59056011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).