1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

C14H20O2 — CID 143261576

IUPAC1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCC1CCC2CC3C(C)OC(=O)C3C=C2C1
InChIInChI=1S/C14H20O2/c1-8-3-4-10-6-12-9(2)16-14(15)13(12)7-11(10)5-8/h7-10,12-13H,3-6H2,1-2H3
InChIKeyUZOMRTUIJDAMNA-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.93
Rot. Bonds

About 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 143261576) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID143261576
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCC1CCC2CC3C(C)OC(=O)C3C=C2C1
InChIInChI=1S/C14H20O2/c1-8-3-4-10-6-12-9(2)16-14(15)13(12)7-11(10)5-8/h7-10,12-13H,3-6H2,1-2H3
InChIKeyUZOMRTUIJDAMNA-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-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

(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
CID 144795396
(2S,4aR)-2-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 141401221
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 126659535
3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
CID 123684123
3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-1,3a,5,7,8,8a,9,9a-octahydrothiopyrano[4,3-f][2]benzofuran-9-carbaldehyde
CID 89201076
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(1R,3aR,8aR,9S,9aS)-1-methyl-6-nitro-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
CID 70917174
(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 10828236

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (CID 143261576) is 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is CC1CCC2CC3C(C)OC(=O)C3C=C2C1.
What is the InChIKey of 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is UZOMRTUIJDAMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-3-4-10-6-12-9(2)16-14(15)13(12)7-11(10)5-8/h7-10,12-13H,3-6H2,1-2H3.
What are the key properties of 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 220.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 143261576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).