2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one

C24H26N2O8+2 — CID 163601072

IUPAC2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one
SMILESCC1=C(O)C(=O)OC1C(O)C[n+]1ccc(-c2cc[n+](CC(C)C3OC(=O)C(O)=C3O)cc2)cc1
InChIInChI=1S/C24H24N2O8/c1-13(21-19(29)20(30)24(32)33-21)11-25-7-3-15(4-8-25)16-5-9-26(10-6-16)12-17(27)22-14(2)18(28)23(31)34-22/h3-10,13,17,21-22,27-28H,11-12H2,1-2H3/p+2
InChIKeyGXRKDPPTCYSFNX-UHFFFAOYSA-P
MW470.48 g/mol
LogP0.94
Rot. Bonds7

About 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one

2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one (PubChem CID 163601072) has the molecular formula C24H26N2O8+2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one
PubChem CID163601072
Molecular FormulaC24H26N2O8+2
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one
SMILESCC1=C(O)C(=O)OC1C(O)C[n+]1ccc(-c2cc[n+](CC(C)C3OC(=O)C(O)=C3O)cc2)cc1
InChIInChI=1S/C24H24N2O8/c1-13(21-19(29)20(30)24(32)33-21)11-25-7-3-15(4-8-25)16-5-9-26(10-6-16)12-17(27)22-14(2)18(28)23(31)34-22/h3-10,13,17,21-22,27-28H,11-12H2,1-2H3/p+2
InChIKeyGXRKDPPTCYSFNX-UHFFFAOYSA-P
XLogP0.94
TPSA141.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one with MolForge

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Related Compounds

3,4-dihydroxy-2-(1-hydroxypropan-2-yl)-2H-furan-5-one
CID 54684743
3-hydroxy-5-[1-hydroxy-2-[4-[1-[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]oxolane-2,4-dione
CID 123228436
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 176549717
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
2-(2-amino-1-hydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
CID 54717306
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;molecular chlorine
CID 141150592
(2S)-3,4-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-2H-furan-5-one
CID 54722126
2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one
CID 102498768
(2R)-3,4-dihydroxy-2-[(1R)-1-hydroxy-2-(3-methylbutoxy)ethyl]-2H-furan-5-one
CID 54685948
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;sulfuric acid
CID 66675533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one?
The IUPAC name of 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one (CID 163601072) is 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one is CC1=C(O)C(=O)OC1C(O)C[n+]1ccc(-c2cc[n+](CC(C)C3OC(=O)C(O)=C3O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one?
The InChIKey is GXRKDPPTCYSFNX-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H24N2O8/c1-13(21-19(29)20(30)24(32)33-21)11-25-7-3-15(4-8-25)16-5-9-26(10-6-16)12-17(27)22-14(2)18(28)23(31)34-22/h3-10,13,17,21-22,27-28H,11-12H2,1-2H3/p+2.
What are the key properties of 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one?
2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one has a molecular weight of 470.48 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-hydroxyethyl]-4-hydroxy-3-methyl-2H-furan-5-one is sourced from PubChem (CID 163601072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).