3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one

C8H10O2 — CID 70277774

IUPAC3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one
SMILESO=C1C=CCC2CCOC12
InChIInChI=1S/C8H10O2/c9-7-3-1-2-6-4-5-10-8(6)7/h1,3,6,8H,2,4-5H2
InChIKeyKDTRACODGDPGAP-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.92
Rot. Bonds

About 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one

3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one (PubChem CID 70277774) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one.

Molecular Properties

Compound Name3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one
PubChem CID70277774
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one
SMILESO=C1C=CCC2CCOC12
InChIInChI=1S/C8H10O2/c9-7-3-1-2-6-4-5-10-8(6)7/h1,3,6,8H,2,4-5H2
InChIKeyKDTRACODGDPGAP-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one 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 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one?
The IUPAC name of 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one (CID 70277774) is 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one.
What is the SMILES notation for 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one?
The canonical SMILES for 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one is O=C1C=CCC2CCOC12.
What is the InChIKey of 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one?
The InChIKey is KDTRACODGDPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-7-3-1-2-6-4-5-10-8(6)7/h1,3,6,8H,2,4-5H2.
What are the key properties of 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one?
3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one has a molecular weight of 138.17 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,7a-tetrahydro-2H-1-benzofuran-7-one is sourced from PubChem (CID 70277774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).