[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate

C12H16O6 — CID 155466066

IUPAC[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@H]2CCC(=O)C[C@H]12
InChIInChI=1S/C12H16O6/c1-6(13)16-11-9-4-3-8(15)5-10(9)12(18-11)17-7(2)14/h9-12H,3-5H2,1-2H3/t9-,10+,11-,12+/m1/s1
InChIKeyFBAPHHLJFJWFSX-KXNHARMFSA-N
MW256.25 g/mol
LogP0.78
Rot. Bonds2

About [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate

[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate (PubChem CID 155466066) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
PubChem CID155466066
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@H]2CCC(=O)C[C@H]12
InChIInChI=1S/C12H16O6/c1-6(13)16-11-9-4-3-8(15)5-10(9)12(18-11)17-7(2)14/h9-12H,3-5H2,1-2H3/t9-,10+,11-,12+/m1/s1
InChIKeyFBAPHHLJFJWFSX-KXNHARMFSA-N
XLogP0.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] 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 [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The IUPAC name of [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate (CID 155466066) is [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The canonical SMILES for [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate is CC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@H]2CCC(=O)C[C@H]12.
What is the InChIKey of [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
The InChIKey is FBAPHHLJFJWFSX-KXNHARMFSA-N. The full InChI is InChI=1S/C12H16O6/c1-6(13)16-11-9-4-3-8(15)5-10(9)12(18-11)17-7(2)14/h9-12H,3-5H2,1-2H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate?
[(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate has a molecular weight of 256.25 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aS,7aR)-3-acetyloxy-5-oxo-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 155466066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).