[(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate

C17H18O4 — CID 10379244

IUPAC[(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3/t14-,17-/m0/s1
InChIKeyMLJSUGCNCCUCNK-YOEHRIQHSA-N
MW286.33 g/mol
LogP2.83
Rot. Bonds2

About [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate

[(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate (PubChem CID 10379244) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate
PubChem CID10379244
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3/t14-,17-/m0/s1
InChIKeyMLJSUGCNCCUCNK-YOEHRIQHSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate 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 [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate?
The IUPAC name of [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate (CID 10379244) is [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate.
What is the SMILES notation for [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate?
The canonical SMILES for [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate is CC(=O)OCC1=CC=C[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate?
The InChIKey is MLJSUGCNCCUCNK-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate?
[(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate has a molecular weight of 286.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate is sourced from PubChem (CID 10379244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).