[(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate

C11H14O4 — CID 10921746

IUPAC[(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H]2OC(=O)C[C@H]2CC1
InChIInChI=1S/C11H14O4/c1-7(12)14-9-3-2-8-6-11(13)15-10(8)5-4-9/h4-5,8-10H,2-3,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyROTFVJKQGPSUHP-OPRDCNLKSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds1

About [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate

[(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate (PubChem CID 10921746) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate
PubChem CID10921746
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name[(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H]2OC(=O)C[C@H]2CC1
InChIInChI=1S/C11H14O4/c1-7(12)14-9-3-2-8-6-11(13)15-10(8)5-4-9/h4-5,8-10H,2-3,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyROTFVJKQGPSUHP-OPRDCNLKSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
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 [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate?
The IUPAC name of [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate (CID 10921746) is [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate.
What is the SMILES notation for [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate?
The canonical SMILES for [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate is CC(=O)O[C@H]1C=C[C@H]2OC(=O)C[C@H]2CC1.
What is the InChIKey of [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate?
The InChIKey is ROTFVJKQGPSUHP-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)14-9-3-2-8-6-11(13)15-10(8)5-4-9/h4-5,8-10H,2-3,6H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate?
[(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate has a molecular weight of 210.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,8aS)-2-oxo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-6-yl] acetate is sourced from PubChem (CID 10921746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).