(2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

C14H16O6 — CID 146684232

IUPAC(2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(=O)OC[C@@](C)(O)[C@@H]1Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C14H16O6/c1-8(15)19-7-14(2,18)12-6-10-5-9(13(16)17)3-4-11(10)20-12/h3-5,12,18H,6-7H2,1-2H3,(H,16,17)/t12-,14+/m0/s1
InChIKeyAGZADXYKMDGMON-GXTWGEPZSA-N
MW280.28 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

(2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 146684232) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID146684232
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(=O)OC[C@@](C)(O)[C@@H]1Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C14H16O6/c1-8(15)19-7-14(2,18)12-6-10-5-9(13(16)17)3-4-11(10)20-12/h3-5,12,18H,6-7H2,1-2H3,(H,16,17)/t12-,14+/m0/s1
InChIKeyAGZADXYKMDGMON-GXTWGEPZSA-N
XLogP1.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 72805569
2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
CID 22118720
2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
CID 165476656
tert-butyl N-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]carbamate
CID 130642262
3-(methylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105460163
(2R)-2-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 126455540
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
2-[5-(3-hydroxyprop-1-enyl)-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
CID 162946571
4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 81475809
2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 10383781
(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 26183469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 146684232) is (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC(=O)OC[C@@](C)(O)[C@@H]1Cc2cc(C(=O)O)ccc2O1.
What is the InChIKey of (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is AGZADXYKMDGMON-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H16O6/c1-8(15)19-7-14(2,18)12-6-10-5-9(13(16)17)3-4-11(10)20-12/h3-5,12,18H,6-7H2,1-2H3,(H,16,17)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
(2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 146684232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).