3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one

C15H16O3 — CID 85401479

IUPAC3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
SMILESCC1=COC=CC2(C)C=C3OC(=O)C(C)=C3CC12
InChIInChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3
InChIKeyASHFJTARVFWHHX-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.22
Rot. Bonds

About 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one

3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one (PubChem CID 85401479) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one.

Molecular Properties

Compound Name3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
PubChem CID85401479
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
SMILESCC1=COC=CC2(C)C=C3OC(=O)C(C)=C3CC12
InChIInChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3
InChIKeyASHFJTARVFWHHX-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-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 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
The IUPAC name of 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one (CID 85401479) is 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one.
What is the SMILES notation for 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
The canonical SMILES for 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one is CC1=COC=CC2(C)C=C3OC(=O)C(C)=C3CC12.
What is the InChIKey of 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
The InChIKey is ASHFJTARVFWHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3.
What are the key properties of 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one?
3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one has a molecular weight of 244.29 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9a-trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one is sourced from PubChem (CID 85401479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).