1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran

C16H26O — CID 69171149

IUPAC1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran
SMILESCC1(C)OC2CCC3CCCCC3=C2C1(C)C
InChIInChI=1S/C16H26O/c1-15(2)14-12-8-6-5-7-11(12)9-10-13(14)17-16(15,3)4/h11,13H,5-10H2,1-4H3
InChIKeySAMNZOZYHLSIAM-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.47
Rot. Bonds

About 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran

1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran (PubChem CID 69171149) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran
PubChem CID69171149
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran
SMILESCC1(C)OC2CCC3CCCCC3=C2C1(C)C
InChIInChI=1S/C16H26O/c1-15(2)14-12-8-6-5-7-11(12)9-10-13(14)17-16(15,3)4/h11,13H,5-10H2,1-4H3
InChIKeySAMNZOZYHLSIAM-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran?
The IUPAC name of 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran (CID 69171149) is 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran.
What is the SMILES notation for 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran?
The canonical SMILES for 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran is CC1(C)OC2CCC3CCCCC3=C2C1(C)C.
What is the InChIKey of 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran?
The InChIKey is SAMNZOZYHLSIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-15(2)14-12-8-6-5-7-11(12)9-10-13(14)17-16(15,3)4/h11,13H,5-10H2,1-4H3.
What are the key properties of 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran?
1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran has a molecular weight of 234.38 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetramethyl-3a,4,5,5a,6,7,8,9-octahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 69171149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).