3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one

C13H16O5 — CID 10848397

IUPAC3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
SMILESC/C=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
InChIInChI=1S/C13H16O5/c1-2-3-4-8-5-6-10(17-12(8)15)9-7-11(14)18-13(9)16/h2-3,5,7,10,12-13,15-16H,4,6H2,1H3/b3-2+
InChIKeyHASKPNQBCGGYTM-NSCUHMNNSA-N
MW252.27 g/mol
LogP0.79
Rot. Bonds3

About 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one

3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one (PubChem CID 10848397) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
PubChem CID10848397
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
SMILESC/C=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
InChIInChI=1S/C13H16O5/c1-2-3-4-8-5-6-10(17-12(8)15)9-7-11(14)18-13(9)16/h2-3,5,7,10,12-13,15-16H,4,6H2,1H3/b3-2+
InChIKeyHASKPNQBCGGYTM-NSCUHMNNSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one (CID 10848397) is 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one is C/C=C/CC1=CCC(C2=CC(=O)OC2O)OC1O.
What is the InChIKey of 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
The InChIKey is HASKPNQBCGGYTM-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-3-4-8-5-6-10(17-12(8)15)9-7-11(14)18-13(9)16/h2-3,5,7,10,12-13,15-16H,4,6H2,1H3/b3-2+.
What are the key properties of 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one has a molecular weight of 252.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 10848397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).