(E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C20H20O6 — CID 101096065

About (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 101096065) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 101096065
• Molecular Formula: C20H20O6
• Molecular Weight: 356.37 g/mol
• Exact Mass: 356.13
• IUPAC Name: (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: CC(C)(O)C1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2C1O
• InChI: InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+
• InChIKey: KJPLNWFZFTXFPY-WEVVVXLNSA-N
• XLogP: 2.56
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.37
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
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 (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 101096065) is (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)(O)C1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2C1O.

What is the InChIKey of (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is KJPLNWFZFTXFPY-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+.

What are the key properties of (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

(E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 356.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101096065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).