propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C24H26O8 — CID 162643581

About propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 162643581) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• PubChem CID: 162643581
• Molecular Formula: C24H26O8
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.16
• IUPAC Name: propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES: CC(C)OC(=O)/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OC(C)C)[C@H](c1ccc(O)c(O)c1)O2
• InChI: InChI=1S/C24H26O8/c1-12(2)30-20(28)8-5-14-9-16-21(24(29)31-13(3)4)22(32-23(16)19(27)10-14)15-6-7-17(25)18(26)11-15/h5-13,21-22,25-27H,1-4H3/b8-5+/t21-,22+/m1/s1
• InChIKey: OWCLAOWXZNPBOW-PWGFJQMCSA-N
• XLogP: 3.94
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The IUPAC name of propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 162643581) is propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

What is the SMILES notation for propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The canonical SMILES for propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is CC(C)OC(=O)/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OC(C)C)[C@H](c1ccc(O)c(O)c1)O2.

What is the InChIKey of propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The InChIKey is OWCLAOWXZNPBOW-PWGFJQMCSA-N. The full InChI is InChI=1S/C24H26O8/c1-12(2)30-20(28)8-5-14-9-16-21(24(29)31-13(3)4)22(32-23(16)19(27)10-14)15-6-7-17(25)18(26)11-15/h5-13,21-22,25-27H,1-4H3/b8-5+/t21-,22+/m1/s1.

What are the key properties of propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 162643581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).