[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate

C10H12O4 — CID 10058507

IUPAC[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
SMILESC/C=C/[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m0/s1
InChIKeySXCIHQFSGVEIHK-FBFNWGNUSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

About [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate (PubChem CID 10058507) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
PubChem CID10058507
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
SMILESC/C=C/[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m0/s1
InChIKeySXCIHQFSGVEIHK-FBFNWGNUSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
CID 162815938
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193
[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 75052020
[(2S,3R,4R)-4,5,6-triacetyloxy-2-prop-1-enyloxan-3-yl] acetate
CID 70951761
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 19793633
ethenyl acetate;2-hydroxy-2H-furan-5-one
CID 174707954
(2S,3S)-2-[(E)-but-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one
CID 10683359
[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate
CID 11144039
[(2S,4R,7R,8Z)-4-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-7-yl] acetate
CID 163188920
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate (CID 10058507) is [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate is C/C=C/[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate?
The InChIKey is SXCIHQFSGVEIHK-FBFNWGNUSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 10058507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).