5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one

C12H14O3 — CID 124560268

IUPAC5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](C)CO)ccc2c1COC2=O
InChIInChI=1S/C12H14O3/c1-7(5-13)9-3-4-10-11(8(9)2)6-15-12(10)14/h3-4,7,13H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyQSGDBIYQCVBYIN-SSDOTTSWSA-N
MW206.24 g/mol
LogP1.76
Rot. Bonds2

About 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 124560268) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID124560268
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](C)CO)ccc2c1COC2=O
InChIInChI=1S/C12H14O3/c1-7(5-13)9-3-4-10-11(8(9)2)6-15-12(10)14/h3-4,7,13H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyQSGDBIYQCVBYIN-SSDOTTSWSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
CID 134523993
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl] N-methylcarbamate
CID 175547780
[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523826
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523780
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 124560268) is 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@H](C)CO)ccc2c1COC2=O.
What is the InChIKey of 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is QSGDBIYQCVBYIN-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(5-13)9-3-4-10-11(8(9)2)6-15-12(10)14/h3-4,7,13H,5-6H2,1-2H3/t7-/m1/s1.
What are the key properties of 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 206.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 124560268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).