2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate

C6H5O7- — CID 90658084

IUPAC2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
SMILESO=C1OCC(C(O)C(=O)[O-])OC1=O
InChIInChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1
InChIKeyFTDFTFXOJYXVTH-UHFFFAOYSA-M
MW189.10 g/mol
LogP-3.43
Rot. Bonds2

About 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate

2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate (PubChem CID 90658084) has the molecular formula C6H5O7- and a molecular weight of 189.10 g/mol. Its IUPAC name is 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
PubChem CID90658084
Molecular FormulaC6H5O7-
Molecular Weight189.10 g/mol
Exact Mass189.00
IUPAC Name2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
SMILESO=C1OCC(C(O)C(=O)[O-])OC1=O
InChIInChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1
InChIKeyFTDFTFXOJYXVTH-UHFFFAOYSA-M
XLogP-3.43
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl tartrate
CID 6993580
Diethyl malate
CID 24197
Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-
CID 62333
Metatartaric acid
CID 92024228
cis-Epoxysuccinate
CID 2734802
D-xylono-1,5-lactone
CID 439692
Erythrono-1,4-lactone
CID 5325915
trans-2,3-Epoxysuccinate
CID 440044
Epoxysuccinic acid
CID 86022
Diethyl [S-(R*,R*)]-tartrate
CID 117410
D-(+)-Malic acid diethyl ester
CID 1715086
(2R,3S)-2,3,4-trihydroxybutanoate
CID 21145021

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate?
The IUPAC name of 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate (CID 90658084) is 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate.
What is the SMILES notation for 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate?
The canonical SMILES for 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate is O=C1OCC(C(O)C(=O)[O-])OC1=O.
What is the InChIKey of 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate?
The InChIKey is FTDFTFXOJYXVTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1.
What are the key properties of 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate?
2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate has a molecular weight of 189.10 g/mol, XLogP of -3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 90658084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).