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

C22H27NO8 — CID 10203155

IUPACN-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCOc1ccc(CNC(=O)c2c(C)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H27NO8/c1-12-4-3-5-15(30-22-20(27)19(26)18(25)16(11-24)31-22)17(12)21(28)23-10-13-6-8-14(29-2)9-7-13/h3-9,16,18-20,22,24-27H,10-11H2,1-2H3,(H,23,28)/t16-,18-,19+,20-,22-/m1/s1
InChIKeyWMTLGEUZNMUWIW-QKYBYQKWSA-N
MW433.46 g/mol
LogP0.11
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 10203155) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID10203155
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESCOc1ccc(CNC(=O)c2c(C)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H27NO8/c1-12-4-3-5-15(30-22-20(27)19(26)18(25)16(11-24)31-22)17(12)21(28)23-10-13-6-8-14(29-2)9-7-13/h3-9,16,18-20,22,24-27H,10-11H2,1-2H3,(H,23,28)/t16-,18-,19+,20-,22-/m1/s1
InChIKeyWMTLGEUZNMUWIW-QKYBYQKWSA-N
XLogP0.11
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-N-[(4-methylphenyl)methyl]-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 59056011
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]ethoxy]oxane-3,4,5-triol
CID 146735029
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 10203155) is N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is COc1ccc(CNC(=O)c2c(C)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is WMTLGEUZNMUWIW-QKYBYQKWSA-N. The full InChI is InChI=1S/C22H27NO8/c1-12-4-3-5-15(30-22-20(27)19(26)18(25)16(11-24)31-22)17(12)21(28)23-10-13-6-8-14(29-2)9-7-13/h3-9,16,18-20,22,24-27H,10-11H2,1-2H3,(H,23,28)/t16-,18-,19+,20-,22-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 433.46 g/mol, XLogP of 0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 10203155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).