2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran

C11H18O — CID 135081121

IUPAC2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran
SMILESCC1=CC2OC(C)(C)CCC2C1
InChIInChI=1S/C11H18O/c1-8-6-9-4-5-11(2,3)12-10(9)7-8/h7,9-10H,4-6H2,1-3H3
InChIKeyUMRSNXNPHNKZBF-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.91
Rot. Bonds

About 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran

2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran (PubChem CID 135081121) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran.

Molecular Properties

Compound Name2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran
PubChem CID135081121
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran
SMILESCC1=CC2OC(C)(C)CCC2C1
InChIInChI=1S/C11H18O/c1-8-6-9-4-5-11(2,3)12-10(9)7-8/h7,9-10H,4-6H2,1-3H3
InChIKeyUMRSNXNPHNKZBF-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.91
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 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran?
The IUPAC name of 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran (CID 135081121) is 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran.
What is the SMILES notation for 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran?
The canonical SMILES for 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran is CC1=CC2OC(C)(C)CCC2C1.
What is the InChIKey of 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran?
The InChIKey is UMRSNXNPHNKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-6-9-4-5-11(2,3)12-10(9)7-8/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran?
2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran has a molecular weight of 166.26 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran is sourced from PubChem (CID 135081121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).