ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C23H24O6 — CID 172838022

About ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 172838022) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• PubChem CID: 172838022
• Molecular Formula: C23H24O6
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.16
• IUPAC Name: ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES: CCOC(=O)[C@H]1c2cc(/C=C/C(=O)OC(C)C)ccc2O[C@@H]1c1ccc(O)cc1
• InChI: InChI=1S/C23H24O6/c1-4-27-23(26)21-18-13-15(6-12-20(25)28-14(2)3)5-11-19(18)29-22(21)16-7-9-17(24)10-8-16/h5-14,21-22,24H,4H2,1-3H3/b12-6+/t21-,22+/m0/s1
• InChIKey: WKNOHQLWVYIENS-QXXNBTIXSA-N
• XLogP: 4.14
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The IUPAC name of ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 172838022) is ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The canonical SMILES for ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is CCOC(=O)[C@H]1c2cc(/C=C/C(=O)OC(C)C)ccc2O[C@@H]1c1ccc(O)cc1.

What is the InChIKey of ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The InChIKey is WKNOHQLWVYIENS-QXXNBTIXSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-27-23(26)21-18-13-15(6-12-20(25)28-14(2)3)5-11-19(18)29-22(21)16-7-9-17(24)10-8-16/h5-14,21-22,24H,4H2,1-3H3/b12-6+/t21-,22+/m0/s1.

What are the key properties of ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 172838022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).