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

C15H24O — CID 19937275

IUPAC3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran
SMILESCC12CCC3C(=C1CCO2)CCCC3(C)C
InChIInChI=1S/C15H24O/c1-14(2)8-4-5-11-12(14)6-9-15(3)13(11)7-10-16-15/h12H,4-10H2,1-3H3
InChIKeyXQIPWXZLGWSAII-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.08
Rot. Bonds

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

3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran (PubChem CID 19937275) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran
PubChem CID19937275
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran
SMILESCC12CCC3C(=C1CCO2)CCCC3(C)C
InChIInChI=1S/C15H24O/c1-14(2)8-4-5-11-12(14)6-9-15(3)13(11)7-10-16-15/h12H,4-10H2,1-3H3
InChIKeyXQIPWXZLGWSAII-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.08
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 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran?
The IUPAC name of 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran (CID 19937275) is 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran.
What is the SMILES notation for 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran?
The canonical SMILES for 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran is CC12CCC3C(=C1CCO2)CCCC3(C)C.
What is the InChIKey of 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran?
The InChIKey is XQIPWXZLGWSAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-14(2)8-4-5-11-12(14)6-9-15(3)13(11)7-10-16-15/h12H,4-10H2,1-3H3.
What are the key properties of 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran?
3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran has a molecular weight of 220.36 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,6-trimethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 19937275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).