4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol

C45H56O4 — CID 139895212

About 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol

4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol (PubChem CID 139895212) has the molecular formula C45H56O4 and a molecular weight of 660.94 g/mol. Its IUPAC name is 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol.

Molecular Properties

• Compound Name: 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol
• PubChem CID: 139895212
• Molecular Formula: C45H56O4
• Molecular Weight: 660.94 g/mol
• Exact Mass: 660.42
• IUPAC Name: 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol
• SMILES: Cc1cc(C2(c3cc(C)c(O)c(C)c3)CCC(CC3CCC(c4cc(C)c(O)c(C)c4)(c4cc(C)c(O)c(C)c4)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C45H56O4/c1-26-17-36(18-27(2)40(26)46)44(37-19-28(3)41(47)29(4)20-37)13-9-34(10-14-44)25-35-11-15-45(16-12-35,38-21-30(5)42(48)31(6)22-38)39-23-32(7)43(49)33(8)24-39/h17-24,34-35,46-49H,9-16,25H2,1-8H3
• InChIKey: AOOKAGYMFIYYQX-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.94
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol?

The IUPAC name of 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol (CID 139895212) is 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol.

What is the SMILES notation for 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol?

The canonical SMILES for 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol is Cc1cc(C2(c3cc(C)c(O)c(C)c3)CCC(CC3CCC(c4cc(C)c(O)c(C)c4)(c4cc(C)c(O)c(C)c4)CC3)CC2)cc(C)c1O.

What is the InChIKey of 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol?

The InChIKey is AOOKAGYMFIYYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56O4/c1-26-17-36(18-27(2)40(26)46)44(37-19-28(3)41(47)29(4)20-37)13-9-34(10-14-44)25-35-11-15-45(16-12-35,38-21-30(5)42(48)31(6)22-38)39-23-32(7)43(49)33(8)24-39/h17-24,34-35,46-49H,9-16,25H2,1-8H3.

What are the key properties of 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol?

4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol has a molecular weight of 660.94 g/mol, XLogP of 11.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-bis(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]methyl]-1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol is sourced from PubChem (CID 139895212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).