3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one

C12H14O4 — CID 146684363

IUPAC3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one
SMILESC=C(C)[C@H]1C[C@H](CC2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C12H14O4/c1-7(2)10-5-9(12(14)16-10)3-8-4-11(13)15-6-8/h4,9-10H,1,3,5-6H2,2H3/t9-,10+/m0/s1
InChIKeyWLECKVUVXDYUJY-VHSXEESVSA-N
MW222.24 g/mol
LogP1.37
Rot. Bonds3

About 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one

3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one (PubChem CID 146684363) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one
PubChem CID146684363
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one
SMILESC=C(C)[C@H]1C[C@H](CC2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C12H14O4/c1-7(2)10-5-9(12(14)16-10)3-8-4-11(13)15-6-8/h4,9-10H,1,3,5-6H2,2H3/t9-,10+/m0/s1
InChIKeyWLECKVUVXDYUJY-VHSXEESVSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
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-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one?
The IUPAC name of 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one (CID 146684363) is 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one.
What is the SMILES notation for 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one?
The canonical SMILES for 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one is C=C(C)[C@H]1C[C@H](CC2=CC(=O)OC2)C(=O)O1.
What is the InChIKey of 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one?
The InChIKey is WLECKVUVXDYUJY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(2)10-5-9(12(14)16-10)3-8-4-11(13)15-6-8/h4,9-10H,1,3,5-6H2,2H3/t9-,10+/m0/s1.
What are the key properties of 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one?
3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one has a molecular weight of 222.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5R)-2-oxo-5-prop-1-en-2-yloxolan-3-yl]methyl]-2H-furan-5-one is sourced from PubChem (CID 146684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).