[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate

C11H16O4 — CID 101341259

IUPAC[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/CO[C@@H]2OCCC[C@H]12
InChIInChI=1S/C11H16O4/c1-8(12)13-6-4-9-7-15-11-10(9)3-2-5-14-11/h4,10-11H,2-3,5-7H2,1H3/b9-4-/t10-,11+/m1/s1
InChIKeyGWQSNXFWLCIXTF-BMMYIHMSSA-N
MW212.24 g/mol
LogP1.26
Rot. Bonds2

About [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate

[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate (PubChem CID 101341259) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate
PubChem CID101341259
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/CO[C@@H]2OCCC[C@H]12
InChIInChI=1S/C11H16O4/c1-8(12)13-6-4-9-7-15-11-10(9)3-2-5-14-11/h4,10-11H,2-3,5-7H2,1H3/b9-4-/t10-,11+/m1/s1
InChIKeyGWQSNXFWLCIXTF-BMMYIHMSSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate (CID 101341259) is [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate is CC(=O)OC/C=C1/CO[C@@H]2OCCC[C@H]12.
What is the InChIKey of [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate?
The InChIKey is GWQSNXFWLCIXTF-BMMYIHMSSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)13-6-4-9-7-15-11-10(9)3-2-5-14-11/h4,10-11H,2-3,5-7H2,1H3/b9-4-/t10-,11+/m1/s1.
What are the key properties of [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate?
[(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(3aR,7aS)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate is sourced from PubChem (CID 101341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).