prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate

C13H16O6 — CID 129459506

IUPACprop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
SMILESC=CCOC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)oc1C
InChIInChI=1S/C13H16O6/c1-3-4-17-13(16)8-5-10(19-7(8)2)12-11(15)9(14)6-18-12/h3,5,9,11-12,14-15H,1,4,6H2,2H3/t9-,11-,12+/m1/s1
InChIKeyXRPGQWHTHKQYPJ-JLLWLGSASA-N
MW268.26 g/mol
LogP0.72
Rot. Bonds4

About prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate

prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate (PubChem CID 129459506) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
PubChem CID129459506
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nameprop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
SMILESC=CCOC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)oc1C
InChIInChI=1S/C13H16O6/c1-3-4-17-13(16)8-5-10(19-7(8)2)12-11(15)9(14)6-18-12/h3,5,9,11-12,14-15H,1,4,6H2,2H3/t9-,11-,12+/m1/s1
InChIKeyXRPGQWHTHKQYPJ-JLLWLGSASA-N
XLogP0.72
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate (CID 129459506) is prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate is C=CCOC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)oc1C.
What is the InChIKey of prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
The InChIKey is XRPGQWHTHKQYPJ-JLLWLGSASA-N. The full InChI is InChI=1S/C13H16O6/c1-3-4-17-13(16)8-5-10(19-7(8)2)12-11(15)9(14)6-18-12/h3,5,9,11-12,14-15H,1,4,6H2,2H3/t9-,11-,12+/m1/s1.
What are the key properties of prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate?
prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 129459506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).