3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol

C35H48O2 — CID 6453119

IUPAC3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol
SMILESCc1cc(C2CCCC2)c(O)c(Cc2c(O)c(C3CCCC3)cc(C)c2C2CCCC2)c1C1CCCC1
InChIInChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3
InChIKeyXDKDANDIFRAGPG-UHFFFAOYSA-N
MW500.77 g/mol
LogP9.94
Rot. Bonds6

About 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol

3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol (PubChem CID 6453119) has the molecular formula C35H48O2 and a molecular weight of 500.77 g/mol. Its IUPAC name is 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol
PubChem CID6453119
Molecular FormulaC35H48O2
Molecular Weight500.77 g/mol
Exact Mass500.37
IUPAC Name3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol
SMILESCc1cc(C2CCCC2)c(O)c(Cc2c(O)c(C3CCCC3)cc(C)c2C2CCCC2)c1C1CCCC1
InChIInChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3
InChIKeyXDKDANDIFRAGPG-UHFFFAOYSA-N
XLogP9.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The IUPAC name of 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol (CID 6453119) is 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The canonical SMILES for 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol is Cc1cc(C2CCCC2)c(O)c(Cc2c(O)c(C3CCCC3)cc(C)c2C2CCCC2)c1C1CCCC1.
What is the InChIKey of 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
The InChIKey is XDKDANDIFRAGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3.
What are the key properties of 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol?
3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol has a molecular weight of 500.77 g/mol, XLogP of 9.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicyclopentyl-2-[(2,5-dicyclopentyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 6453119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).