6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran

C14H22O — CID 54220026

IUPAC6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCCC2=C3CCOC3CCC21
InChIInChI=1S/C14H22O/c1-14(2)8-3-4-10-11-7-9-15-13(11)6-5-12(10)14/h12-13H,3-9H2,1-2H3
InChIKeyQBXRFADBBMFVMR-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.69
Rot. Bonds

About 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran

6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 54220026) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran
PubChem CID54220026
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCCC2=C3CCOC3CCC21
InChIInChI=1S/C14H22O/c1-14(2)8-3-4-10-11-7-9-15-13(11)6-5-12(10)14/h12-13H,3-9H2,1-2H3
InChIKeyQBXRFADBBMFVMR-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran (CID 54220026) is 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran is CC1(C)CCCC2=C3CCOC3CCC21.
What is the InChIKey of 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is QBXRFADBBMFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-14(2)8-3-4-10-11-7-9-15-13(11)6-5-12(10)14/h12-13H,3-9H2,1-2H3.
What are the key properties of 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran?
6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 206.33 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 54220026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).