3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one

C14H16O2 — CID 12025369

IUPAC3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3(C)CCCC=C3C=C2OC1=O
InChIInChI=1S/C14H16O2/c1-9-11-8-14(2)6-4-3-5-10(14)7-12(11)16-13(9)15/h5,7H,3-4,6,8H2,1-2H3
InChIKeyUEFABTASBVKCDG-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.26
Rot. Bonds

About 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one

3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one (PubChem CID 12025369) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID12025369
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2CC3(C)CCCC=C3C=C2OC1=O
InChIInChI=1S/C14H16O2/c1-9-11-8-14(2)6-4-3-5-10(14)7-12(11)16-13(9)15/h5,7H,3-4,6,8H2,1-2H3
InChIKeyUEFABTASBVKCDG-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Atractylenolide I
CID 5321018
3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 14448072
6-cyclohexyl-4-methyl-2H-pyran-2-one
CID 19858323
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
(5As)-3,5a,9-trimethyl-2-oxo-2,4,5,5a,6,7-hexahydronaphtho[1,2-b]furan-8-yl acetate
CID 237944
[(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
[(4aS,5R,6S)-5-methoxy-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896036
[(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

Frequently Asked Questions

What is the IUPAC name of 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one (CID 12025369) is 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one is CC1=C2CC3(C)CCCC=C3C=C2OC1=O.
What is the InChIKey of 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is UEFABTASBVKCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-11-8-14(2)6-4-3-5-10(14)7-12(11)16-13(9)15/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one?
3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 216.28 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a-dimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 12025369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).