methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate

C19H21NO8 — CID 57414007

IUPACmethyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)ccn1
InChIInChI=1S/C19H21NO8/c1-26-18(25)13-8-11(6-7-20-13)10-2-4-12(5-3-10)27-19-17(24)16(23)15(22)14(9-21)28-19/h2-8,14-17,19,21-24H,9H2,1H3/t14-,15-,16+,17+,19+/m1/s1
InChIKeyRXVKBMNBYBDPCY-GJGATLCTSA-N
MW391.38 g/mol
LogP-0.29
Rot. Bonds5

About methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate

methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate (PubChem CID 57414007) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate
PubChem CID57414007
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)ccn1
InChIInChI=1S/C19H21NO8/c1-26-18(25)13-8-11(6-7-20-13)10-2-4-12(5-3-10)27-19-17(24)16(23)15(22)14(9-21)28-19/h2-8,14-17,19,21-24H,9H2,1H3/t14-,15-,16+,17+,19+/m1/s1
InChIKeyRXVKBMNBYBDPCY-GJGATLCTSA-N
XLogP-0.29
TPSA138.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

N-pyridin-4-yl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57414005
N-pyridin-3-yl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57414006
Methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 57414008
(E)-(2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylene)-tetrahydrofuran-2-yl)methyl 4-methoxybenzoate
CID 25053782
(4-Methoxycarbonylphenyl) pyridine-2-carboxylate
CID 2677992
3-Oxo-1,3-dihydro-2-benzofuran-1-yl 5-butoxypyridine-2-carboxylate
CID 3050707
Picolinic acid, 5-butoxy-, p-acetylphenyl ester
CID 3058039
4-(Pyridin-2-ylmethoxy)benzoic acid
CID 16228188
Bis-(p-hydroxyphenyl)-pyridyl-2-methane-glucuronide
CID 92024362
Bis-(p-hydroxyphenyl)-pyridyl-2-methane-diglucuronide
CID 169502141
(Z)-(2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylene)-tetrahydrofuran-2-yl)methyl 4-methoxybenzoate
CID 25053659
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-ylphenoxy)oxane-3,4,5-triol
CID 46838080

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate (CID 57414007) is methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)ccn1.
What is the InChIKey of methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate?
The InChIKey is RXVKBMNBYBDPCY-GJGATLCTSA-N. The full InChI is InChI=1S/C19H21NO8/c1-26-18(25)13-8-11(6-7-20-13)10-2-4-12(5-3-10)27-19-17(24)16(23)15(22)14(9-21)28-19/h2-8,14-17,19,21-24H,9H2,1H3/t14-,15-,16+,17+,19+/m1/s1.
What are the key properties of methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate?
methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate has a molecular weight of 391.38 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 57414007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).