5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione

C14H18O3 — CID 162872887

IUPAC5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione
SMILESCC12CCC3=C(COC3=O)C1(C)CCC(=O)C2
InChIInChI=1S/C14H18O3/c1-13-5-4-10-11(8-17-12(10)16)14(13,2)6-3-9(15)7-13/h3-8H2,1-2H3
InChIKeyLHWNKIQQAJIUCR-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.40
Rot. Bonds

About 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione

5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione (PubChem CID 162872887) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione.

Molecular Properties

Compound Name5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione
PubChem CID162872887
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione
SMILESCC12CCC3=C(COC3=O)C1(C)CCC(=O)C2
InChIInChI=1S/C14H18O3/c1-13-5-4-10-11(8-17-12(10)16)14(13,2)6-3-9(15)7-13/h3-8H2,1-2H3
InChIKeyLHWNKIQQAJIUCR-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione 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 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione?
The IUPAC name of 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione (CID 162872887) is 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione.
What is the SMILES notation for 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione?
The canonical SMILES for 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione is CC12CCC3=C(COC3=O)C1(C)CCC(=O)C2.
What is the InChIKey of 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione?
The InChIKey is LHWNKIQQAJIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13-5-4-10-11(8-17-12(10)16)14(13,2)6-3-9(15)7-13/h3-8H2,1-2H3.
What are the key properties of 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione?
5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione has a molecular weight of 234.29 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione is sourced from PubChem (CID 162872887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).