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

C13H16O4 — CID 10489973

IUPAC3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
SMILESC/C=C/CC1=CCC(C2=CC(=O)OC2O)OC1
InChIInChI=1S/C13H16O4/c1-2-3-4-9-5-6-11(16-8-9)10-7-12(14)17-13(10)15/h2-3,5,7,11,13,15H,4,6,8H2,1H3/b3-2+
InChIKeyNPWSBQKQOCNAJZ-NSCUHMNNSA-N
MW236.27 g/mol
LogP1.47
Rot. Bonds3

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

3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one (PubChem CID 10489973) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
PubChem CID10489973
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
SMILESC/C=C/CC1=CCC(C2=CC(=O)OC2O)OC1
InChIInChI=1S/C13H16O4/c1-2-3-4-9-5-6-11(16-8-9)10-7-12(14)17-13(10)15/h2-3,5,7,11,13,15H,4,6,8H2,1H3/b3-2+
InChIKeyNPWSBQKQOCNAJZ-NSCUHMNNSA-N
XLogP1.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one (CID 10489973) is 3-[5-[(E)-but-2-enyl]-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]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one is C/C=C/CC1=CCC(C2=CC(=O)OC2O)OC1.
What is the InChIKey of 3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
The InChIKey is NPWSBQKQOCNAJZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-4-9-5-6-11(16-8-9)10-7-12(14)17-13(10)15/h2-3,5,7,11,13,15H,4,6,8H2,1H3/b3-2+.
What are the key properties of 3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one?
3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one has a molecular weight of 236.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 10489973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).