[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate

C10H14O4 — CID 44567079

IUPAC[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate
SMILESCC(=O)O[C@]12C=CC(O)C[C@H]1OCC2
InChIInChI=1S/C10H14O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,8-9,12H,4-6H2,1H3/t8?,9-,10+/m1/s1
InChIKeyWICIHLJNNQJETR-XVBQNVSMSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds1

About [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate

[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate (PubChem CID 44567079) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate.

Molecular Properties

Compound Name[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate
PubChem CID44567079
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate
SMILESCC(=O)O[C@]12C=CC(O)C[C@H]1OCC2
InChIInChI=1S/C10H14O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,8-9,12H,4-6H2,1H3/t8?,9-,10+/m1/s1
InChIKeyWICIHLJNNQJETR-XVBQNVSMSA-N
XLogP0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
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,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate?
The IUPAC name of [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate (CID 44567079) is [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate.
What is the SMILES notation for [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate?
The canonical SMILES for [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate is CC(=O)O[C@]12C=CC(O)C[C@H]1OCC2.
What is the InChIKey of [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate?
The InChIKey is WICIHLJNNQJETR-XVBQNVSMSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,8-9,12H,4-6H2,1H3/t8?,9-,10+/m1/s1.
What are the key properties of [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate?
[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate is sourced from PubChem (CID 44567079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).