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

C22H22N2O10+2 — CID 123228436

IUPAC3-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
SMILESO=C1OC(C(O)C[n+]2ccc(-c3cc[n+](CC(O)C4OC(=O)C(O)C4=O)cc3)cc2)C(=O)C1O
InChIInChI=1S/C22H22N2O10/c25-13(19-15(27)17(29)21(31)33-19)9-23-5-1-11(2-6-23)12-3-7-24(8-4-12)10-14(26)20-16(28)18(30)22(32)34-20/h1-8,13-14,17-20,25-26,29-30H,9-10H2/q+2
InChIKeyURDVYRQVPRLMJC-UHFFFAOYSA-N
MW474.42 g/mol
LogP-3.64
Rot. Bonds7

About 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

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 (PubChem CID 123228436) has the molecular formula C22H22N2O10+2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123228436
Molecular FormulaC22H22N2O10+2
Molecular Weight474.42 g/mol
Exact Mass474.13
IUPAC Name3-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
SMILESO=C1OC(C(O)C[n+]2ccc(-c3cc[n+](CC(O)C4OC(=O)C(O)C4=O)cc3)cc2)C(=O)C1O
InChIInChI=1S/C22H22N2O10/c25-13(19-15(27)17(29)21(31)33-19)9-23-5-1-11(2-6-23)12-3-7-24(8-4-12)10-14(26)20-16(28)18(30)22(32)34-20/h1-8,13-14,17-20,25-26,29-30H,9-10H2/q+2
InChIKeyURDVYRQVPRLMJC-UHFFFAOYSA-N
XLogP-3.64
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 5-3.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(1,2-dihydroxyethyl)-3-hydroxy(213C)oxolane-2,4-dione
CID 71616927
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
(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid
CID 91034409
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate
CID 91078937
5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione
CID 90951767
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123498453
[(1S)-2-hydroxy-1-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethoxy]boronic acid
CID 57052090
5-[4-(4-fluorophenyl)phenyl]-3-hydroxyoxolane-2,4-dione
CID 91118384
(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione
CID 54372095
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate
CID 123962614
(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
CID 54369894

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC(C(O)C[n+]2ccc(-c3cc[n+](CC(O)C4OC(=O)C(O)C4=O)cc3)cc2)C(=O)C1O.
What is the InChIKey of 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?
The InChIKey is URDVYRQVPRLMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O10/c25-13(19-15(27)17(29)21(31)33-19)9-23-5-1-11(2-6-23)12-3-7-24(8-4-12)10-14(26)20-16(28)18(30)22(32)34-20/h1-8,13-14,17-20,25-26,29-30H,9-10H2/q+2.
What are the key properties of 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?
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 has a molecular weight of 474.42 g/mol, XLogP of -3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123228436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).