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

C39H48O8 — CID 157433719

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

4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol (PubChem CID 157433719) has the molecular formula C39H48O8 and a molecular weight of 644.80 g/mol. Its IUPAC name is 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol
• PubChem CID: 157433719
• Molecular Formula: C39H48O8
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.33
• IUPAC Name: 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol
• SMILES: COCc1cc(C(C)(c2ccc(C(C)(C)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)ccc1O
• InChI: InChI=1S/C39H48O8/c1-38(2,33-16-26(21-44-5)36(41)27(17-33)22-45-6)30-9-11-31(12-10-30)39(3,32-13-14-35(40)25(15-32)20-43-4)34-18-28(23-46-7)37(42)29(19-34)24-47-8/h9-19,40-42H,20-24H2,1-8H3
• InChIKey: BQVSDDVPBNFUSN-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 106.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol (CID 157433719) is 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol.

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

The canonical SMILES for 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol is COCc1cc(C(C)(c2ccc(C(C)(C)c3cc(COC)c(O)c(COC)c3)cc2)c2cc(COC)c(O)c(COC)c2)ccc1O.

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

The InChIKey is BQVSDDVPBNFUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O8/c1-38(2,33-16-26(21-44-5)36(41)27(17-33)22-45-6)30-9-11-31(12-10-30)39(3,32-13-14-35(40)25(15-32)20-43-4)34-18-28(23-46-7)37(42)29(19-34)24-47-8/h9-19,40-42H,20-24H2,1-8H3.

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

4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol has a molecular weight of 644.80 g/mol, XLogP of 7.22, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol is sourced from PubChem (CID 157433719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).