6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one

C15H22O2 — CID 573137

IUPAC6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1(C)CCCC2(C)C3C(=O)OCC3=CCC12
InChIInChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3
InChIKeyBQNSBENKJCLJGN-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

About 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one

6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 573137) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID573137
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1(C)CCCC2(C)C3C(=O)OCC3=CCC12
InChIInChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3
InChIKeyBQNSBENKJCLJGN-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one (CID 573137) is 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one is CC1(C)CCCC2(C)C3C(=O)OCC3=CCC12.
What is the InChIKey of 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is BQNSBENKJCLJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3.
What are the key properties of 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one?
6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 573137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).