4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol

C33H34O6 — CID 162913629

About 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol

4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol (PubChem CID 162913629) has the molecular formula C33H34O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol
• PubChem CID: 162913629
• Molecular Formula: C33H34O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.24
• IUPAC Name: 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol
• SMILES: COc1ccc([C@H](CCc2ccc(O)cc2OC)c2c(OC)cc(C=Cc3ccc(O)cc3)cc2OC)cc1
• InChI: InChI=1S/C33H34O6/c1-36-28-16-10-24(11-17-28)29(18-12-25-9-15-27(35)21-30(25)37-2)33-31(38-3)19-23(20-32(33)39-4)6-5-22-7-13-26(34)14-8-22/h5-11,13-17,19-21,29,34-35H,12,18H2,1-4H3/t29-/m0/s1
• InChIKey: IEXCFHSPKFFVGU-LJAQVGFWSA-N
• XLogP: 7.07
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol?

The IUPAC name of 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol (CID 162913629) is 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol.

What is the SMILES notation for 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol?

The canonical SMILES for 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol is COc1ccc([C@H](CCc2ccc(O)cc2OC)c2c(OC)cc(C=Cc3ccc(O)cc3)cc2OC)cc1.

What is the InChIKey of 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol?

The InChIKey is IEXCFHSPKFFVGU-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H34O6/c1-36-28-16-10-24(11-17-28)29(18-12-25-9-15-27(35)21-30(25)37-2)33-31(38-3)19-23(20-32(33)39-4)6-5-22-7-13-26(34)14-8-22/h5-11,13-17,19-21,29,34-35H,12,18H2,1-4H3/t29-/m0/s1.

What are the key properties of 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol?

4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol has a molecular weight of 526.63 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-[2-(4-hydroxyphenyl)ethenyl]-2,6-dimethoxyphenyl]-3-(4-methoxyphenyl)propyl]-3-methoxyphenol is sourced from PubChem (CID 162913629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).