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

C12H14O2 — CID 102400059

IUPAC3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one
SMILESO=C1CCCC2=C1C1C=CCCC1O2
InChIInChI=1S/C12H14O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1,4,8,10H,2-3,5-7H2
InChIKeyFTMQFCDVPJLSOH-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.36
Rot. Bonds

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

3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one (PubChem CID 102400059) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one.

Molecular Properties

Compound Name3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one
PubChem CID102400059
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one
SMILESO=C1CCCC2=C1C1C=CCCC1O2
InChIInChI=1S/C12H14O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1,4,8,10H,2-3,5-7H2
InChIKeyFTMQFCDVPJLSOH-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-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

3,3-Dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 2732728
(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
CID 164684075
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
2-(2-cyclohexyl-2-oxoethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 101224910
4-Tetrahydropyranyl-cyclopent-2-enon
CID 129630412
3-Methyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 129712660
1(2H)-Dibenzofuranone, 3,4,5a,8,9,9a-hexahydro-3,3-dimethyl-
CID 10798872
(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
CID 132521066
(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one
CID 132521072
3,4,5a,6,7,8,9,9a-octahydrodibenzo[b,d]furan-1(2H)-one
CID 15473347
(6E)-2,7,7-trimethyl-6-(6-propan-2-ylidenecyclohexa-2,4-dien-1-ylidene)-2,3-dihydro-1-benzofuran-4,5-dione
CID 88262868
2,3b,5-trimethyl-2,4-dihydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 143684631

Frequently Asked Questions

What is the IUPAC name of 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one?
The IUPAC name of 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one (CID 102400059) is 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one.
What is the SMILES notation for 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one?
The canonical SMILES for 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one is O=C1CCCC2=C1C1C=CCCC1O2.
What is the InChIKey of 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one?
The InChIKey is FTMQFCDVPJLSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1,4,8,10H,2-3,5-7H2.
What are the key properties of 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one?
3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,6,7,9a-hexahydro-2H-dibenzofuran-1-one is sourced from PubChem (CID 102400059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).