3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H16O3 — CID 163038239

IUPAC3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(C)C3C=CC2(C)C=CC1=O
InChIInChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3
InChIKeyZEGCVEWSCPBQRU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds

About 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione

3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 163038239) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID163038239
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2C3OC(=O)C(C)C3C=CC2(C)C=CC1=O
InChIInChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3
InChIKeyZEGCVEWSCPBQRU-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 163038239) is 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2C3OC(=O)C(C)C3C=CC2(C)C=CC1=O.
What is the InChIKey of 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is ZEGCVEWSCPBQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3.
What are the key properties of 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 244.29 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 163038239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).