1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone

C17H26O3 — CID 75058552

IUPAC1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
SMILESCOC1(C(C)=O)OCC2C=CC3CC(C)CCC3C21C
InChIInChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3
InChIKeyWPHPTEHUVDWFIT-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.19
Rot. Bonds2

About 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone

1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone (PubChem CID 75058552) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
PubChem CID75058552
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
SMILESCOC1(C(C)=O)OCC2C=CC3CC(C)CCC3C21C
InChIInChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3
InChIKeyWPHPTEHUVDWFIT-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
CID 44627608
Oblongolide M
CID 11544313
Oblongolide L
CID 11545346
(1-Acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
CID 73001660
(1-Acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
CID 73001976
Oblongolide Y
CID 139583971
(1S,3R,6R,7R,10R)-3-methoxy-1,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 23649811
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(1R,3R,6R,7R,10R)-3-methoxy-1,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 177451478
9-Methoxy-6,10,11-trimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-13-one
CID 57667279
(1R,3R,6R,7S,10R)-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10511999

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone?
The IUPAC name of 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone (CID 75058552) is 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone.
What is the SMILES notation for 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone?
The canonical SMILES for 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone is COC1(C(C)=O)OCC2C=CC3CC(C)CCC3C21C.
What is the InChIKey of 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone?
The InChIKey is WPHPTEHUVDWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3.
What are the key properties of 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone?
1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone has a molecular weight of 278.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone is sourced from PubChem (CID 75058552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).