(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C17H22O6 — CID 146630289

IUPAC(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc2c1OC[C@@H]2[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H22O6/c1-17(2,3)23-14(18)8-11(16(19)20)12-9-22-15-10(12)6-5-7-13(15)21-4/h5-7,11-12H,8-9H2,1-4H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyKZJYTAZLOZGNMN-RYUDHWBXSA-N
MW322.36 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 146630289) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID146630289
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc2c1OC[C@@H]2[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H22O6/c1-17(2,3)23-14(18)8-11(16(19)20)12-9-22-15-10(12)6-5-7-13(15)21-4/h5-7,11-12H,8-9H2,1-4H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyKZJYTAZLOZGNMN-RYUDHWBXSA-N
XLogP2.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 146630289) is (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COc1cccc2c1OC[C@@H]2[C@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is KZJYTAZLOZGNMN-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2,3)23-14(18)8-11(16(19)20)12-9-22-15-10(12)6-5-7-13(15)21-4/h5-7,11-12H,8-9H2,1-4H3,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 146630289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).