[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate

C11H12O4 — CID 68845406

IUPAC[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@]1(O)c2ccccc2OC1C
InChIInChI=1S/C11H12O4/c1-7-11(13,15-8(2)12)9-5-3-4-6-10(9)14-7/h3-7,13H,1-2H3/t7?,11-/m1/s1
InChIKeyAJQAERDLJBLXGN-PLNQYNMKSA-N
MW208.21 g/mol
LogP1.18
Rot. Bonds1

About [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate

[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate (PubChem CID 68845406) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate
PubChem CID68845406
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@]1(O)c2ccccc2OC1C
InChIInChI=1S/C11H12O4/c1-7-11(13,15-8(2)12)9-5-3-4-6-10(9)14-7/h3-7,13H,1-2H3/t7?,11-/m1/s1
InChIKeyAJQAERDLJBLXGN-PLNQYNMKSA-N
XLogP1.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate
CID 171063194
(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate
CID 22731584
(2S,3S)-2-methyl-3-phenyl-2H-1-benzofuran-3-ol
CID 10633001
(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate
CID 57171732
(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate
CID 23770695
N-(11-hydroxy-6-methyl-6H-benzo[c][1]benzoxepin-11-yl)acetamide
CID 54294982
ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
CID 15643807
methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
CID 135042959
methyl 4'-methylspiro[2H-1-benzofuran-3,1'-cyclohexane]-2-carboxylate
CID 13299907
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
1-(9b-methyl-4aH-dibenzofuran-3-yl)ethanone
CID 170228892

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate (CID 68845406) is [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate is CC(=O)O[C@@]1(O)c2ccccc2OC1C.
What is the InChIKey of [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate?
The InChIKey is AJQAERDLJBLXGN-PLNQYNMKSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-11(13,15-8(2)12)9-5-3-4-6-10(9)14-7/h3-7,13H,1-2H3/t7?,11-/m1/s1.
What are the key properties of [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate?
[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate has a molecular weight of 208.21 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 68845406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).