(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

C13H16O2 — CID 71728845

IUPAC(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=CC(=O)C=CC31OCC2
InChIInChI=1S/C13H16O2/c1-12-5-2-3-10-9-11(14)4-6-13(10,12)15-8-7-12/h4,6,9H,2-3,5,7-8H2,1H3/t12-,13?/m1/s1
InChIKeyAXOSFAXYBKVTBP-PZORYLMUSA-N
MW204.27 g/mol
LogP2.40
Rot. Bonds

About (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (PubChem CID 71728845) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
PubChem CID71728845
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESC[C@]12CCCC3=CC(=O)C=CC31OCC2
InChIInChI=1S/C13H16O2/c1-12-5-2-3-10-9-11(14)4-6-13(10,12)15-8-7-12/h4,6,9H,2-3,5,7-8H2,1H3/t12-,13?/m1/s1
InChIKeyAXOSFAXYBKVTBP-PZORYLMUSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one 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 (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The IUPAC name of (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (CID 71728845) is (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.
What is the SMILES notation for (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The canonical SMILES for (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is C[C@]12CCCC3=CC(=O)C=CC31OCC2.
What is the InChIKey of (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The InChIKey is AXOSFAXYBKVTBP-PZORYLMUSA-N. The full InChI is InChI=1S/C13H16O2/c1-12-5-2-3-10-9-11(14)4-6-13(10,12)15-8-7-12/h4,6,9H,2-3,5,7-8H2,1H3/t12-,13?/m1/s1.
What are the key properties of (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one has a molecular weight of 204.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is sourced from PubChem (CID 71728845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).