4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one

C7H6O4 — CID 117064737

IUPAC4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one
SMILESO=[13C]1[13CH]=[13C]2[13C](=[13CH][13CH2]O[13CH]2O)O1
InChIInChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
InChIKeyZRWPUFFVAOMMNM-BNUYUSEDSA-N
MW161.07 g/mol
LogP-0.30
Rot. Bonds

About 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one

4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one (PubChem CID 117064737) has the molecular formula C7H6O4 and a molecular weight of 161.07 g/mol. Its IUPAC name is 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one
PubChem CID117064737
Molecular FormulaC7H6O4
Molecular Weight161.07 g/mol
Exact Mass161.05
IUPAC Name4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one
SMILESO=[13C]1[13CH]=[13C]2[13C](=[13CH][13CH2]O[13CH]2O)O1
InChIInChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
InChIKeyZRWPUFFVAOMMNM-BNUYUSEDSA-N
XLogP-0.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.07
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one?
The IUPAC name of 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one (CID 117064737) is 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one.
What is the SMILES notation for 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one?
The canonical SMILES for 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one is O=[13C]1[13CH]=[13C]2[13C](=[13CH][13CH2]O[13CH]2O)O1.
What is the InChIKey of 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one?
The InChIKey is ZRWPUFFVAOMMNM-BNUYUSEDSA-N. The full InChI is InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/i1+1,2+1,3+1,4+1,5+1,6+1,7+1.
What are the key properties of 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one?
4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one has a molecular weight of 161.07 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,6-dihydro(2,3,4,5-13C4)furano[3,2-c](2,3,4,5,6-13C5)pyran-2-one is sourced from PubChem (CID 117064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).