(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one

C13H16O2 — CID 92982290

IUPAC(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one
SMILESCC[C@]1(C)OC(=O)c2cc(C)cc(C)c21
InChIInChI=1S/C13H16O2/c1-5-13(4)11-9(3)6-8(2)7-10(11)12(14)15-13/h6-7H,5H2,1-4H3/t13-/m0/s1
InChIKeyRABBLTKQCWTBAJ-ZDUSSCGKSA-N
MW204.27 g/mol
LogP3.10
Rot. Bonds1

About (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one

(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one (PubChem CID 92982290) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one
PubChem CID92982290
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one
SMILESCC[C@]1(C)OC(=O)c2cc(C)cc(C)c21
InChIInChI=1S/C13H16O2/c1-5-13(4)11-9(3)6-8(2)7-10(11)12(14)15-13/h6-7H,5H2,1-4H3/t13-/m0/s1
InChIKeyRABBLTKQCWTBAJ-ZDUSSCGKSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70425072
(7S)-7-ethyl-2,7-dimethylfuro[3,4-b]pyridin-5-one
CID 167261699
3,3,4,6-tetramethyl-2H-inden-1-one
CID 599679
6-fluoro-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
CID 101409675
(7S)-2-deuterio-7-ethyl-7-methylfuro[3,4-b]pyridin-5-one
CID 165381210
6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one
CID 142701487
3,3,4,6-tetramethyl-1-benzofuran-2-one
CID 600383
2-(2,6-diethylphenyl)-1,3,5-trimethylbenzene
CID 91665787
5-ethyl-4,5-dimethylfuran-2-one
CID 15587440
3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
CID 165441348
4,5-diethyl-5-methylfuran-2-one
CID 21465719
5-methoxy-2-methyl-2-(2,4,6-trimethylphenyl)-1H-3,1-benzoxazin-4-one
CID 101409679

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one?
The IUPAC name of (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one (CID 92982290) is (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one is CC[C@]1(C)OC(=O)c2cc(C)cc(C)c21.
What is the InChIKey of (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one?
The InChIKey is RABBLTKQCWTBAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O2/c1-5-13(4)11-9(3)6-8(2)7-10(11)12(14)15-13/h6-7H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one?
(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one has a molecular weight of 204.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one is sourced from PubChem (CID 92982290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).