4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one

C12H12O2 — CID 23442946

IUPAC4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one
SMILESO=C1C=C2C3=CC=CCC3CCC2O1
InChIInChI=1S/C12H12O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-2,4,7-8,11H,3,5-6H2
InChIKeyQHBDCRUGSAAFOY-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.13
Rot. Bonds

About 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one

4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one (PubChem CID 23442946) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one
PubChem CID23442946
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one
SMILESO=C1C=C2C3=CC=CCC3CCC2O1
InChIInChI=1S/C12H12O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-2,4,7-8,11H,3,5-6H2
InChIKeyQHBDCRUGSAAFOY-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one?
The IUPAC name of 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one (CID 23442946) is 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one?
The canonical SMILES for 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one is O=C1C=C2C3=CC=CCC3CCC2O1.
What is the InChIKey of 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one?
The InChIKey is QHBDCRUGSAAFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-2,4,7-8,11H,3,5-6H2.
What are the key properties of 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one?
4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6-tetrahydro-3aH-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 23442946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).