3,5-bis(1-adamantyl)-2-methylphenol

C27H36O — CID 66722141

IUPAC3,5-bis(1-adamantyl)-2-methylphenol
SMILESCc1c(O)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H36O/c1-16-24(27-13-20-5-21(14-27)7-22(6-20)15-27)8-23(9-25(16)28)26-10-17-2-18(11-26)4-19(3-17)12-26/h8-9,17-22,28H,2-7,10-15H2,1H3
InChIKeyPMRRVJBKRGUQJK-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.64
Rot. Bonds2

About 3,5-bis(1-adamantyl)-2-methylphenol

3,5-bis(1-adamantyl)-2-methylphenol (PubChem CID 66722141) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is 3,5-bis(1-adamantyl)-2-methylphenol.

Molecular Properties

Compound Name3,5-bis(1-adamantyl)-2-methylphenol
PubChem CID66722141
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name3,5-bis(1-adamantyl)-2-methylphenol
SMILESCc1c(O)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H36O/c1-16-24(27-13-20-5-21(14-27)7-22(6-20)15-27)8-23(9-25(16)28)26-10-17-2-18(11-26)4-19(3-17)12-26/h8-9,17-22,28H,2-7,10-15H2,1H3
InChIKeyPMRRVJBKRGUQJK-UHFFFAOYSA-N
XLogP6.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1-adamantyl)-2-methylphenol?
The IUPAC name of 3,5-bis(1-adamantyl)-2-methylphenol (CID 66722141) is 3,5-bis(1-adamantyl)-2-methylphenol.
What is the SMILES notation for 3,5-bis(1-adamantyl)-2-methylphenol?
The canonical SMILES for 3,5-bis(1-adamantyl)-2-methylphenol is Cc1c(O)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3,5-bis(1-adamantyl)-2-methylphenol?
The InChIKey is PMRRVJBKRGUQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O/c1-16-24(27-13-20-5-21(14-27)7-22(6-20)15-27)8-23(9-25(16)28)26-10-17-2-18(11-26)4-19(3-17)12-26/h8-9,17-22,28H,2-7,10-15H2,1H3.
What are the key properties of 3,5-bis(1-adamantyl)-2-methylphenol?
3,5-bis(1-adamantyl)-2-methylphenol has a molecular weight of 376.58 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1-adamantyl)-2-methylphenol is sourced from PubChem (CID 66722141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).