[5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol

C33H40O6 — CID 58325751

About [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol

[5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol (PubChem CID 58325751) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol.

Molecular Properties

• Compound Name: [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol
• PubChem CID: 58325751
• Molecular Formula: C33H40O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.28
• IUPAC Name: [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol
• SMILES: CCC(C)Oc1c(OC)cc(/C=C/c2ccc(/C=C/c3cc(CO)c(OC(C)C)c(CO)c3)cc2)cc1OC
• InChI: InChI=1S/C33H40O6/c1-7-23(4)39-33-30(36-5)18-27(19-31(33)37-6)15-13-25-10-8-24(9-11-25)12-14-26-16-28(20-34)32(38-22(2)3)29(17-26)21-35/h8-19,22-23,34-35H,7,20-21H2,1-6H3/b14-12+,15-13+
• InChIKey: FXHMHUPWENOLEJ-QUMQEAAQSA-N
• XLogP: 6.99
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	6.99
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 [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol?

The IUPAC name of [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol (CID 58325751) is [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol.

What is the SMILES notation for [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol?

The canonical SMILES for [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol is CCC(C)Oc1c(OC)cc(/C=C/c2ccc(/C=C/c3cc(CO)c(OC(C)C)c(CO)c3)cc2)cc1OC.

What is the InChIKey of [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol?

The InChIKey is FXHMHUPWENOLEJ-QUMQEAAQSA-N. The full InChI is InChI=1S/C33H40O6/c1-7-23(4)39-33-30(36-5)18-27(19-31(33)37-6)15-13-25-10-8-24(9-11-25)12-14-26-16-28(20-34)32(38-22(2)3)29(17-26)21-35/h8-19,22-23,34-35H,7,20-21H2,1-6H3/b14-12+,15-13+.

What are the key properties of [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol?

[5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol has a molecular weight of 532.68 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(E)-2-[4-[(E)-2-(4-butan-2-yloxy-3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-3-(hydroxymethyl)-2-propan-2-yloxyphenyl]methanol is sourced from PubChem (CID 58325751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).