3aH-cyclohepta[e][1]benzofuran-1-one

C13H10O2 — CID 154176235

IUPAC3aH-cyclohepta[e][1]benzofuran-1-one
SMILESO=C1COC2C=CC3=CC=CC=CC3=C12
InChIInChI=1S/C13H10O2/c14-11-8-15-12-7-6-9-4-2-1-3-5-10(9)13(11)12/h1-7,12H,8H2
InChIKeyKALKQTAJEXNCPM-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.87
Rot. Bonds

About 3aH-cyclohepta[e][1]benzofuran-1-one

3aH-cyclohepta[e][1]benzofuran-1-one (PubChem CID 154176235) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3aH-cyclohepta[e][1]benzofuran-1-one.

Molecular Properties

Compound Name3aH-cyclohepta[e][1]benzofuran-1-one
PubChem CID154176235
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name3aH-cyclohepta[e][1]benzofuran-1-one
SMILESO=C1COC2C=CC3=CC=CC=CC3=C12
InChIInChI=1S/C13H10O2/c14-11-8-15-12-7-6-9-4-2-1-3-5-10(9)13(11)12/h1-7,12H,8H2
InChIKeyKALKQTAJEXNCPM-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3aH-cyclohepta[e][1]benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6aH-cyclopenta[b]furan-3-one
CID 54150528
Dihydronaphthofuranone
CID 88036029
(1R,4R)-6-ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 11126312
6-Ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 14924714
5-Ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 14924718
(4E)-4-ethylidene-2,5-dimethyloxolan-3-one
CID 20566149
4-Ethylidene-2,5-dimethyloxolan-3-one
CID 53672337
3a,7a-Dihydro-1-benzofuran-3-one
CID 57276931
8aH-cyclohepta[b]furan-3-one
CID 67566434
5-Buta-1,3-dienyloxolan-3-one
CID 140006415
3-ethenyl-4-prop-1-en-2-yl-2H-pyran-5-one
CID 142279321
4-[(1E)-1-propenyl]-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 24976218

Frequently Asked Questions

What is the IUPAC name of 3aH-cyclohepta[e][1]benzofuran-1-one?
The IUPAC name of 3aH-cyclohepta[e][1]benzofuran-1-one (CID 154176235) is 3aH-cyclohepta[e][1]benzofuran-1-one.
What is the SMILES notation for 3aH-cyclohepta[e][1]benzofuran-1-one?
The canonical SMILES for 3aH-cyclohepta[e][1]benzofuran-1-one is O=C1COC2C=CC3=CC=CC=CC3=C12.
What is the InChIKey of 3aH-cyclohepta[e][1]benzofuran-1-one?
The InChIKey is KALKQTAJEXNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c14-11-8-15-12-7-6-9-4-2-1-3-5-10(9)13(11)12/h1-7,12H,8H2.
What are the key properties of 3aH-cyclohepta[e][1]benzofuran-1-one?
3aH-cyclohepta[e][1]benzofuran-1-one has a molecular weight of 198.22 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-cyclohepta[e][1]benzofuran-1-one is sourced from PubChem (CID 154176235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).