7-hydroxy-1,3,5-trioxocane-2,4-dione

C5H6O6 — CID 175346709

IUPAC7-hydroxy-1,3,5-trioxocane-2,4-dione
SMILESO=C1OCC(O)COC(=O)O1
InChIInChI=1S/C5H6O6/c6-3-1-9-4(7)11-5(8)10-2-3/h3,6H,1-2H2
InChIKeyCKMJDJHTYGITRJ-UHFFFAOYSA-N
MW162.10 g/mol
LogP-0.35
Rot. Bonds

About 7-hydroxy-1,3,5-trioxocane-2,4-dione

7-hydroxy-1,3,5-trioxocane-2,4-dione (PubChem CID 175346709) has the molecular formula C5H6O6 and a molecular weight of 162.10 g/mol. Its IUPAC name is 7-hydroxy-1,3,5-trioxocane-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-1,3,5-trioxocane-2,4-dione
PubChem CID175346709
Molecular FormulaC5H6O6
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name7-hydroxy-1,3,5-trioxocane-2,4-dione
SMILESO=C1OCC(O)COC(=O)O1
InChIInChI=1S/C5H6O6/c6-3-1-9-4(7)11-5(8)10-2-3/h3,6H,1-2H2
InChIKeyCKMJDJHTYGITRJ-UHFFFAOYSA-N
XLogP-0.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 139816851
2,6,11,15-tetraoxatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene-4,13-diol
CID 23992581
6-hydroxyoxepan-2-one
CID 130130371
1,3-dioxetan-2-one
CID 10964397
(4R)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 11819074
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
5-prop-1-en-2-yl-1,3-dioxan-2-one
CID 58893193
7,7-dimethyl-1,3,5-trioxocane-2,4-dione
CID 88770359
carbonic acid;cyclobutane;1,3-dioxetane-2,4-dione
CID 23196678
CID 172774171
CID 172774171
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
4-methyl-1,3-dioxolan-2-one;oxalic acid
CID 159173945

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1,3,5-trioxocane-2,4-dione?
The IUPAC name of 7-hydroxy-1,3,5-trioxocane-2,4-dione (CID 175346709) is 7-hydroxy-1,3,5-trioxocane-2,4-dione.
What is the SMILES notation for 7-hydroxy-1,3,5-trioxocane-2,4-dione?
The canonical SMILES for 7-hydroxy-1,3,5-trioxocane-2,4-dione is O=C1OCC(O)COC(=O)O1.
What is the InChIKey of 7-hydroxy-1,3,5-trioxocane-2,4-dione?
The InChIKey is CKMJDJHTYGITRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O6/c6-3-1-9-4(7)11-5(8)10-2-3/h3,6H,1-2H2.
What are the key properties of 7-hydroxy-1,3,5-trioxocane-2,4-dione?
7-hydroxy-1,3,5-trioxocane-2,4-dione has a molecular weight of 162.10 g/mol, XLogP of -0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,3,5-trioxocane-2,4-dione is sourced from PubChem (CID 175346709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).