4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol

C31H28O6 — CID 173310123

About 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol

4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol (PubChem CID 173310123) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

• Compound Name: 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol
• PubChem CID: 173310123
• Molecular Formula: C31H28O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.19
• IUPAC Name: 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol
• SMILES: OC1=CCC(OC2(C(c3ccc(O)cc3)(c3ccc(O)cc3)c3ccc(O)cc3)C=CC(O)=CC2)C=C1
• InChI: InChI=1S/C31H28O6/c32-24-7-1-21(2-8-24)31(22-3-9-25(33)10-4-22,23-5-11-26(34)12-6-23)30(19-17-28(36)18-20-30)37-29-15-13-27(35)14-16-29/h1-15,17-19,29,32-36H,16,20H2
• InChIKey: HKTDNXQKUINTNL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol?

The IUPAC name of 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol (CID 173310123) is 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol.

What is the SMILES notation for 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol?

The canonical SMILES for 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol is OC1=CCC(OC2(C(c3ccc(O)cc3)(c3ccc(O)cc3)c3ccc(O)cc3)C=CC(O)=CC2)C=C1.

What is the InChIKey of 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol?

The InChIKey is HKTDNXQKUINTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c32-24-7-1-21(2-8-24)31(22-3-9-25(33)10-4-22,23-5-11-26(34)12-6-23)30(19-17-28(36)18-20-30)37-29-15-13-27(35)14-16-29/h1-15,17-19,29,32-36H,16,20H2.

What are the key properties of 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol?

4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol has a molecular weight of 496.56 g/mol, XLogP of 6.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-hydroxy-1-(4-hydroxycyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-bis(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 173310123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).