[(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate

C10H9FO5 — CID 134934171

IUPAC[(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate
SMILESCC(=O)O[C@@]12C=CC(C=O)=C[C@]1(F)OCO2
InChIInChI=1S/C10H9FO5/c1-7(13)16-10-3-2-8(5-12)4-9(10,11)14-6-15-10/h2-5H,6H2,1H3/t9-,10-/m0/s1
InChIKeyFIAWIQLBPFUMEN-UWVGGRQHSA-N
MW228.17 g/mol
LogP0.61
Rot. Bonds2

About [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate

[(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate (PubChem CID 134934171) has the molecular formula C10H9FO5 and a molecular weight of 228.17 g/mol. Its IUPAC name is [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate.

Molecular Properties

Compound Name[(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate
PubChem CID134934171
Molecular FormulaC10H9FO5
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name[(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate
SMILESCC(=O)O[C@@]12C=CC(C=O)=C[C@]1(F)OCO2
InChIInChI=1S/C10H9FO5/c1-7(13)16-10-3-2-8(5-12)4-9(10,11)14-6-15-10/h2-5H,6H2,1H3/t9-,10-/m0/s1
InChIKeyFIAWIQLBPFUMEN-UWVGGRQHSA-N
XLogP0.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate?
The IUPAC name of [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate (CID 134934171) is [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate.
What is the SMILES notation for [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate?
The canonical SMILES for [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate is CC(=O)O[C@@]12C=CC(C=O)=C[C@]1(F)OCO2.
What is the InChIKey of [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate?
The InChIKey is FIAWIQLBPFUMEN-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H9FO5/c1-7(13)16-10-3-2-8(5-12)4-9(10,11)14-6-15-10/h2-5H,6H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate?
[(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate has a molecular weight of 228.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-7a-fluoro-6-formyl-1,3-benzodioxol-3a-yl] acetate is sourced from PubChem (CID 134934171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).