3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione

C11H12O9 — CID 54712517

IUPAC3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione
SMILESO=C1CC(COCC(O)C2OC(=O)C(O)=C2O)C(=O)O1
InChIInChI=1S/C11H12O9/c12-5(9-7(14)8(15)11(17)20-9)3-18-2-4-1-6(13)19-10(4)16/h4-5,9,12,14-15H,1-3H2
InChIKeyJTCPPYCGRYGKKC-UHFFFAOYSA-N
MW288.21 g/mol
LogP-1.29
Rot. Bonds5

About 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione

3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione (PubChem CID 54712517) has the molecular formula C11H12O9 and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione
PubChem CID54712517
Molecular FormulaC11H12O9
Molecular Weight288.21 g/mol
Exact Mass288.05
IUPAC Name3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione
SMILESO=C1CC(COCC(O)C2OC(=O)C(O)=C2O)C(=O)O1
InChIInChI=1S/C11H12O9/c12-5(9-7(14)8(15)11(17)20-9)3-18-2-4-1-6(13)19-10(4)16/h4-5,9,12,14-15H,1-3H2
InChIKeyJTCPPYCGRYGKKC-UHFFFAOYSA-N
XLogP-1.29
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione?
The IUPAC name of 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione (CID 54712517) is 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione?
The canonical SMILES for 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione is O=C1CC(COCC(O)C2OC(=O)C(O)=C2O)C(=O)O1.
What is the InChIKey of 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione?
The InChIKey is JTCPPYCGRYGKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O9/c12-5(9-7(14)8(15)11(17)20-9)3-18-2-4-1-6(13)19-10(4)16/h4-5,9,12,14-15H,1-3H2.
What are the key properties of 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione?
3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione has a molecular weight of 288.21 g/mol, XLogP of -1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]methyl]oxolane-2,5-dione is sourced from PubChem (CID 54712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).