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

C17H18O4 — CID 85126808

IUPAC(3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate
SMILESCC(=O)OCC1=CC=CC2(C)C=C3OC(=O)C(C)=C3CC12
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
InChIKeyMLJSUGCNCCUCNK-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.83
Rot. Bonds2

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

(3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate (PubChem CID 85126808) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate.

Molecular Properties

Compound Name(3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate
PubChem CID85126808
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate
SMILESCC(=O)OCC1=CC=CC2(C)C=C3OC(=O)C(C)=C3CC12
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
InChIKeyMLJSUGCNCCUCNK-UHFFFAOYSA-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

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Related Compounds

Atractylenolide I
CID 5321018
[(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
CID 16109830
Atractylenolide I [M+H]+
CID 14448072
Tubipolide G
CID 10379244
[(4aR,5R,6S,7R)-3,4a,5,7-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 9972159
(4aR*,5R*,6S*)-6-Acetoxy-4a,5,6,7-tetrahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
CID 10517454
[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896037
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896038
[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896039
[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896040
(4aR,5S)-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
CID 10059741
3,5,9a-Trimethyl-4,4a-dihydrofuro[3,2-h][3]benzoxepin-2-one
CID 85401479

Frequently Asked Questions

What is the IUPAC name of (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
The IUPAC name of (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate (CID 85126808) is (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate.
What is the SMILES notation for (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
The canonical SMILES for (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate is CC(=O)OCC1=CC=CC2(C)C=C3OC(=O)C(C)=C3CC12.
What is the InChIKey of (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
The InChIKey is MLJSUGCNCCUCNK-UHFFFAOYSA-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.
What are the key properties of (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
(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 (3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate is sourced from PubChem (CID 85126808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).