4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

C8H10O2 — CID 67957866

IUPAC4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESO=C1CCC2COC=C2C1
InChIInChI=1S/C8H10O2/c9-8-2-1-6-4-10-5-7(6)3-8/h5-6H,1-4H2
InChIKeyZTEKSWNDGCNIOM-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.27
Rot. Bonds

About 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 67957866) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID67957866
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESO=C1CCC2COC=C2C1
InChIInChI=1S/C8H10O2/c9-8-2-1-6-4-10-5-7(6)3-8/h5-6H,1-4H2
InChIKeyZTEKSWNDGCNIOM-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7aS)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-one
CID 101219078
4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-7-one
CID 54549475
4-(1-Methoxyethenyl)cyclohexan-1-one
CID 123611307
4-(1-Ethoxyethenyl)cyclohexan-1-one
CID 153571788
2-(3,4-dihydro-2H-pyran-5-yl)cyclopentan-1-one
CID 11768911

Frequently Asked Questions

What is the IUPAC name of 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (CID 67957866) is 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is O=C1CCC2COC=C2C1.
What is the InChIKey of 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is ZTEKSWNDGCNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-8-2-1-6-4-10-5-7(6)3-8/h5-6H,1-4H2.
What are the key properties of 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 138.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 67957866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).