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

C10H14O4 — CID 14237490

IUPAC(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate
SMILESCC(=O)OC12C=CC(O)CC1OCC2
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
InChIKeyWICIHLJNNQJETR-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds1

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

(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate (PubChem CID 14237490) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate.

Molecular Properties

Compound Name(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate
PubChem CID14237490
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate
SMILESCC(=O)OC12C=CC(O)CC1OCC2
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
InChIKeyWICIHLJNNQJETR-UHFFFAOYSA-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'}

Analyze (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-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 (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate?
The IUPAC name of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate (CID 14237490) is (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate.
What is the SMILES notation for (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate?
The canonical SMILES for (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate is CC(=O)OC12C=CC(O)CC1OCC2.
What is the InChIKey of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate?
The InChIKey is WICIHLJNNQJETR-UHFFFAOYSA-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.
What are the key properties of (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate?
(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 (6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) acetate is sourced from PubChem (CID 14237490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).