1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one

C11H12O3 — CID 71445172

IUPAC1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1Oc2ccccc2[C@H]1O
InChIInChI=1S/C11H12O3/c1-2-8(12)11-10(13)7-5-3-4-6-9(7)14-11/h3-6,10-11,13H,2H2,1H3/t10-,11-/m1/s1
InChIKeyKKQMAGKDNPJCIH-GHMZBOCLSA-N
MW192.21 g/mol
LogP1.46
Rot. Bonds2

About 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one

1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one (PubChem CID 71445172) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one
PubChem CID71445172
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1Oc2ccccc2[C@H]1O
InChIInChI=1S/C11H12O3/c1-2-8(12)11-10(13)7-5-3-4-6-9(7)14-11/h3-6,10-11,13H,2H2,1H3/t10-,11-/m1/s1
InChIKeyKKQMAGKDNPJCIH-GHMZBOCLSA-N
XLogP1.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one (CID 71445172) is 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one is CCC(=O)[C@H]1Oc2ccccc2[C@H]1O.
What is the InChIKey of 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one?
The InChIKey is KKQMAGKDNPJCIH-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-8(12)11-10(13)7-5-3-4-6-9(7)14-11/h3-6,10-11,13H,2H2,1H3/t10-,11-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one?
1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one has a molecular weight of 192.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one is sourced from PubChem (CID 71445172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).