2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one

C13H14O5 — CID 102498768

IUPAC2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one
SMILESCC(O)C(O)C1OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C13H14O5/c1-7(14)10(15)12-9(11(16)13(17)18-12)8-5-3-2-4-6-8/h2-7,10,12,14-16H,1H3
InChIKeyBWMQSIULYBCGIV-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.62
Rot. Bonds3

About 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one

2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one (PubChem CID 102498768) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one
PubChem CID102498768
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one
SMILESCC(O)C(O)C1OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C13H14O5/c1-7(14)10(15)12-9(11(16)13(17)18-12)8-5-3-2-4-6-8/h2-7,10,12,14-16H,1H3
InChIKeyBWMQSIULYBCGIV-UHFFFAOYSA-N
XLogP0.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one?
The IUPAC name of 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one (CID 102498768) is 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one.
What is the SMILES notation for 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one?
The canonical SMILES for 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one is CC(O)C(O)C1OC(=O)C(O)=C1c1ccccc1.
What is the InChIKey of 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one?
The InChIKey is BWMQSIULYBCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7(14)10(15)12-9(11(16)13(17)18-12)8-5-3-2-4-6-8/h2-7,10,12,14-16H,1H3.
What are the key properties of 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one?
2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one has a molecular weight of 250.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropyl)-4-hydroxy-3-phenyl-2H-furan-5-one is sourced from PubChem (CID 102498768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).