5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one

C12H14O4 — CID 129409017

IUPAC5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](O)[C@@H](C)O)ccc2c1COC2=O
InChIInChI=1S/C12H14O4/c1-6-8(11(14)7(2)13)3-4-9-10(6)5-16-12(9)15/h3-4,7,11,13-14H,5H2,1-2H3/t7-,11-/m1/s1
InChIKeyJIIIQRGCXJSLAU-RDDDGLTNSA-N
MW222.24 g/mol
LogP1.08
Rot. Bonds2

About 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 129409017) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID129409017
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](O)[C@@H](C)O)ccc2c1COC2=O
InChIInChI=1S/C12H14O4/c1-6-8(11(14)7(2)13)3-4-9-10(6)5-16-12(9)15/h3-4,7,11,13-14H,5H2,1-2H3/t7-,11-/m1/s1
InChIKeyJIIIQRGCXJSLAU-RDDDGLTNSA-N
XLogP1.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
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
[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523826
N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
CID 134523993
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
8-[(1S)-1-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propan-2-yl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 130469903
8-[(1S,2R)-1-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propan-2-yl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 130465575
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
1-[1-[(1R,2R)-1-hydroxy-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propan-2-yl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)imidazolidin-2-one
CID 122453957

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one (CID 129409017) is 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@H](O)[C@@H](C)O)ccc2c1COC2=O.
What is the InChIKey of 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JIIIQRGCXJSLAU-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-8(11(14)7(2)13)3-4-9-10(6)5-16-12(9)15/h3-4,7,11,13-14H,5H2,1-2H3/t7-,11-/m1/s1.
What are the key properties of 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 129409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).