methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C24H32NO10+ — CID 56599870

IUPACmethyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/c1ccc[n+](CCO)c1
InChIInChI=1S/C24H32NO10/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24/h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3/q+1/b7-6+/t15-,16+,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyZBRRQHJHHZFGNX-YQPXDFNPSA-N
MW494.52 g/mol
LogP-1.37
Rot. Bonds9

About methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 56599870) has the molecular formula C24H32NO10+ and a molecular weight of 494.52 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID56599870
Molecular FormulaC24H32NO10+
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Namemethyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/c1ccc[n+](CCO)c1
InChIInChI=1S/C24H32NO10/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24/h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3/q+1/b7-6+/t15-,16+,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyZBRRQHJHHZFGNX-YQPXDFNPSA-N
XLogP-1.37
TPSA159.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate with MolForge

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Related Compounds

5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-ethyl-2H-pyridine-3-carboxylic acid
CID 163123694
methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 162888603
methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163039272
(2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate
CID 163172641
1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate
CID 163106844
methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 11193737
methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 101495235
methyl (2R,3S,4R)-4-[2-[(2R,3S,4R)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 102273899
1-(3-carboxylatopropyl)-5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]piperidin-1-ium-3-carboxylate
CID 163028949
5-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid
CID 163167605
3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid
CID 163179861
methyl (2R,3S,4R)-3-ethenyl-4-[2-[2-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyethyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 154831537

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 56599870) is methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/c1ccc[n+](CCO)c1.
What is the InChIKey of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is ZBRRQHJHHZFGNX-YQPXDFNPSA-N. The full InChI is InChI=1S/C24H32NO10/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24/h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3/q+1/b7-6+/t15-,16+,18-,19-,20+,21-,23+,24+/m1/s1.
What are the key properties of methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 494.52 g/mol, XLogP of -1.37, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 56599870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).