3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one

C12H16O2 — CID 15473347

IUPAC3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one
SMILESO=C1CCCC2=C1C1CCCCC1O2
InChIInChI=1S/C12H16O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h8,10H,1-7H2
InChIKeyHIZIRXUBSWBAEY-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.58
Rot. Bonds

About 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one

3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one (PubChem CID 15473347) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one.

Molecular Properties

Compound Name3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one
PubChem CID15473347
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one
SMILESO=C1CCCC2=C1C1CCCCC1O2
InChIInChI=1S/C12H16O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h8,10H,1-7H2
InChIKeyHIZIRXUBSWBAEY-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one?
The IUPAC name of 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one (CID 15473347) is 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one.
What is the SMILES notation for 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one?
The canonical SMILES for 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one is O=C1CCCC2=C1C1CCCCC1O2.
What is the InChIKey of 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one?
The InChIKey is HIZIRXUBSWBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h8,10H,1-7H2.
What are the key properties of 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one?
3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-1-one is sourced from PubChem (CID 15473347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).