(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione

C15H14O3 — CID 102492947

IUPAC(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione
SMILESCc1coc2c1C(=O)[C@]1(C)C(=C2)C(=O)C=C[C@@H]1C
InChIInChI=1S/C15H14O3/c1-8-7-18-12-6-10-11(16)5-4-9(2)15(10,3)14(17)13(8)12/h4-7,9H,1-3H3/t9-,15-/m0/s1
InChIKeyVWPITYIXOFCDEN-VFZGTOFNSA-N
MW242.27 g/mol
LogP2.95
Rot. Bonds

About (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione

(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione (PubChem CID 102492947) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione.

Molecular Properties

Compound Name(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione
PubChem CID102492947
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione
SMILESCc1coc2c1C(=O)[C@]1(C)C(=C2)C(=O)C=C[C@@H]1C
InChIInChI=1S/C15H14O3/c1-8-7-18-12-6-10-11(16)5-4-9(2)15(10,3)14(17)13(8)12/h4-7,9H,1-3H3/t9-,15-/m0/s1
InChIKeyVWPITYIXOFCDEN-VFZGTOFNSA-N
XLogP2.95
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-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 (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione?
The IUPAC name of (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione (CID 102492947) is (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione.
What is the SMILES notation for (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione?
The canonical SMILES for (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione is Cc1coc2c1C(=O)[C@]1(C)C(=C2)C(=O)C=C[C@@H]1C.
What is the InChIKey of (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione?
The InChIKey is VWPITYIXOFCDEN-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H14O3/c1-8-7-18-12-6-10-11(16)5-4-9(2)15(10,3)14(17)13(8)12/h4-7,9H,1-3H3/t9-,15-/m0/s1.
What are the key properties of (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione?
(4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione has a molecular weight of 242.27 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3,4a,5-trimethyl-5H-benzo[f][1]benzofuran-4,8-dione is sourced from PubChem (CID 102492947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).