2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one

C13H20O2 — CID 58627297

IUPAC2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one
SMILESCC1=C2CC(C)(C)OC2CC(C)(C)C1=O
InChIInChI=1S/C13H20O2/c1-8-9-6-13(4,5)15-10(9)7-12(2,3)11(8)14/h10H,6-7H2,1-5H3
InChIKeyIODIIYZRQBURGS-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds

About 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one

2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one (PubChem CID 58627297) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one.

Molecular Properties

Compound Name2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one
PubChem CID58627297
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one
SMILESCC1=C2CC(C)(C)OC2CC(C)(C)C1=O
InChIInChI=1S/C13H20O2/c1-8-9-6-13(4,5)15-10(9)7-12(2,3)11(8)14/h10H,6-7H2,1-5H3
InChIKeyIODIIYZRQBURGS-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Theaspirone A
CID 5321925
(-)-Theaspirone
CID 12443396
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190722
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646
7,11-Epoxymegastigma-5(6)-en-9-one
CID 539564
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472
1-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
CID 14676449
(2R,5R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 11041979
5-(2-Oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one
CID 134850959
7-((3,3-dimethyloxiran-2-yl)methyl)-7-methyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one
CID 162786765
(2R,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 164676329
(2S,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 164676847

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one?
The IUPAC name of 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one (CID 58627297) is 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one.
What is the SMILES notation for 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one?
The canonical SMILES for 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one is CC1=C2CC(C)(C)OC2CC(C)(C)C1=O.
What is the InChIKey of 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one?
The InChIKey is IODIIYZRQBURGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-9-6-13(4,5)15-10(9)7-12(2,3)11(8)14/h10H,6-7H2,1-5H3.
What are the key properties of 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one?
2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethyl-7,7a-dihydro-3H-1-benzofuran-5-one is sourced from PubChem (CID 58627297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).