4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol

C35H40O9 — CID 22743719

About 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol

4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol (PubChem CID 22743719) has the molecular formula C35H40O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
• PubChem CID: 22743719
• Molecular Formula: C35H40O9
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.27
• IUPAC Name: 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
• SMILES: CC(C)(c1ccc(C(C)(c2cc(CO)c(O)c(CO)c2)c2cc(CO)c(O)c(CO)c2)cc1)c1cc(CO)c(O)c(CO)c1
• InChI: InChI=1S/C35H40O9/c1-34(2,28-8-20(14-36)31(42)21(9-28)15-37)26-4-6-27(7-5-26)35(3,29-10-22(16-38)32(43)23(11-29)17-39)30-12-24(18-40)33(44)25(13-30)19-41/h4-13,36-44H,14-19H2,1-3H3
• InChIKey: CGDSZBQHJCUGKF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 182.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?

The IUPAC name of 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol (CID 22743719) is 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol.

What is the SMILES notation for 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?

The canonical SMILES for 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol is CC(C)(c1ccc(C(C)(c2cc(CO)c(O)c(CO)c2)c2cc(CO)c(O)c(CO)c2)cc1)c1cc(CO)c(O)c(CO)c1.

What is the InChIKey of 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?

The InChIKey is CGDSZBQHJCUGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O9/c1-34(2,28-8-20(14-36)31(42)21(9-28)15-37)26-4-6-27(7-5-26)35(3,29-10-22(16-38)32(43)23(11-29)17-39)30-12-24(18-40)33(44)25(13-30)19-41/h4-13,36-44H,14-19H2,1-3H3.

What are the key properties of 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol?

4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol has a molecular weight of 604.70 g/mol, XLogP of 3.44, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol is sourced from PubChem (CID 22743719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).