3a,7a-dihydro-1-benzofuran-3-one

C8H8O2 — CID 57276931

IUPAC3a,7a-dihydro-1-benzofuran-3-one
SMILESO=C1COC2C=CC=CC12
InChIInChI=1S/C8H8O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6,8H,5H2
InChIKeyJGCUSKRREGLZCK-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.70
Rot. Bonds

About 3a,7a-dihydro-1-benzofuran-3-one

3a,7a-dihydro-1-benzofuran-3-one (PubChem CID 57276931) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzofuran-3-one.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzofuran-3-one
PubChem CID57276931
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name3a,7a-dihydro-1-benzofuran-3-one
SMILESO=C1COC2C=CC=CC12
InChIInChI=1S/C8H8O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6,8H,5H2
InChIKeyJGCUSKRREGLZCK-UHFFFAOYSA-N
XLogP0.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzofuran-3-one?
The IUPAC name of 3a,7a-dihydro-1-benzofuran-3-one (CID 57276931) is 3a,7a-dihydro-1-benzofuran-3-one.
What is the SMILES notation for 3a,7a-dihydro-1-benzofuran-3-one?
The canonical SMILES for 3a,7a-dihydro-1-benzofuran-3-one is O=C1COC2C=CC=CC12.
What is the InChIKey of 3a,7a-dihydro-1-benzofuran-3-one?
The InChIKey is JGCUSKRREGLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,6,8H,5H2.
What are the key properties of 3a,7a-dihydro-1-benzofuran-3-one?
3a,7a-dihydro-1-benzofuran-3-one has a molecular weight of 136.15 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzofuran-3-one is sourced from PubChem (CID 57276931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).