(E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one

C35H34O7 — CID 56601078

About (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 56601078) has the molecular formula C35H34O7 and a molecular weight of 566.65 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one
• PubChem CID: 56601078
• Molecular Formula: C35H34O7
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.23
• IUPAC Name: (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one
• SMILES: COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-23-6-3-2-4-7-23)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-24-11-17-27(37)18-12-24/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m0/s1
• InChIKey: CHMHCJPJPCCBKX-CJIDPTHHSA-N
• XLogP: 6.49
• TPSA: 127.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one (CID 56601078) is (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one is COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one?

The InChIKey is CHMHCJPJPCCBKX-CJIDPTHHSA-N. The full InChI is InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-23-6-3-2-4-7-23)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-24-11-17-27(37)18-12-24/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m0/s1.

What are the key properties of (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one?

(E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 566.65 g/mol, XLogP of 6.49, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 56601078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).