3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C11H16O3 — CID 142138217

IUPAC3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCCC1=C2CCC(C)CC2(O)OC1=O
InChIInChI=1S/C11H16O3/c1-3-8-9-5-4-7(2)6-11(9,13)14-10(8)12/h7,13H,3-6H2,1-2H3
InChIKeyUTPZNCRVISPFOS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.76
Rot. Bonds1

About 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 142138217) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID142138217
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCCC1=C2CCC(C)CC2(O)OC1=O
InChIInChI=1S/C11H16O3/c1-3-8-9-5-4-7(2)6-11(9,13)14-10(8)12/h7,13H,3-6H2,1-2H3
InChIKeyUTPZNCRVISPFOS-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-Dimethyl-7a-hydroxy-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
CID 156203
Schizonepetin
CID 86575555
[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzofuran-7a-yl] propanoate
CID 86574734
(6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-one
CID 86575058
(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-one
CID 86575059
[(6R,7aR)-3,6-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzofuran-7a-yl] acetate
CID 86575060
7a-Hydroxy-3-methyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
CID 338525
(3,6-Dimethyl-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl) acetate
CID 15688987
4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one
CID 101410605
(5S,7aS)-5-tert-butyl-7a-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 135034774
(6S,7aS)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 92288131
7a-Methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 19374536

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 142138217) is 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CCC1=C2CCC(C)CC2(O)OC1=O.
What is the InChIKey of 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is UTPZNCRVISPFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8-9-5-4-7(2)6-11(9,13)14-10(8)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 142138217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).