[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

C11H12O5 — CID 102412072

IUPAC[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
SMILESC=CC1O[C@H]2C=CC(=O)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C11H12O5/c1-3-7-10(14-6(2)12)11-8(15-7)4-5-9(13)16-11/h3-5,7-8,10-11H,1H2,2H3/t7?,8-,10-,11+/m0/s1
InChIKeyRAWMLEVFPGVBPK-JOYWKNHJSA-N
MW224.21 g/mol
LogP0.35
Rot. Bonds2

About [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate (PubChem CID 102412072) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
PubChem CID102412072
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
SMILESC=CC1O[C@H]2C=CC(=O)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C11H12O5/c1-3-7-10(14-6(2)12)11-8(15-7)4-5-9(13)16-11/h3-5,7-8,10-11H,1H2,2H3/t7?,8-,10-,11+/m0/s1
InChIKeyRAWMLEVFPGVBPK-JOYWKNHJSA-N
XLogP0.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The IUPAC name of [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate (CID 102412072) is [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate.
What is the SMILES notation for [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The canonical SMILES for [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate is C=CC1O[C@H]2C=CC(=O)O[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The InChIKey is RAWMLEVFPGVBPK-JOYWKNHJSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-7-10(14-6(2)12)11-8(15-7)4-5-9(13)16-11/h3-5,7-8,10-11H,1H2,2H3/t7?,8-,10-,11+/m0/s1.
What are the key properties of [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate has a molecular weight of 224.21 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate is sourced from PubChem (CID 102412072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).