2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol

C33H46O3 — CID 21020918

IUPAC2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
SMILESCc1cc(C(c2cc(C)cc(C3(C)CCCCC3)c2O)C2CCOC2)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C33H46O3/c1-22-17-25(30(34)27(19-22)32(3)12-7-5-8-13-32)29(24-11-16-36-21-24)26-18-23(2)20-28(31(26)35)33(4)14-9-6-10-15-33/h17-20,24,29,34-35H,5-16,21H2,1-4H3
InChIKeyDJSJAUDUYYJLQS-UHFFFAOYSA-N
MW490.73 g/mol
LogP8.33
Rot. Bonds5

About 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol

2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol (PubChem CID 21020918) has the molecular formula C33H46O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
PubChem CID21020918
Molecular FormulaC33H46O3
Molecular Weight490.73 g/mol
Exact Mass490.34
IUPAC Name2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
SMILESCc1cc(C(c2cc(C)cc(C3(C)CCCCC3)c2O)C2CCOC2)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C33H46O3/c1-22-17-25(30(34)27(19-22)32(3)12-7-5-8-13-32)29(24-11-16-36-21-24)26-18-23(2)20-28(31(26)35)33(4)14-9-6-10-15-33/h17-20,24,29,34-35H,5-16,21H2,1-4H3
InChIKeyDJSJAUDUYYJLQS-UHFFFAOYSA-N
XLogP8.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
The IUPAC name of 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol (CID 21020918) is 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
The canonical SMILES for 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol is Cc1cc(C(c2cc(C)cc(C3(C)CCCCC3)c2O)C2CCOC2)c(O)c(C2(C)CCCCC2)c1.
What is the InChIKey of 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
The InChIKey is DJSJAUDUYYJLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O3/c1-22-17-25(30(34)27(19-22)32(3)12-7-5-8-13-32)29(24-11-16-36-21-24)26-18-23(2)20-28(31(26)35)33(4)14-9-6-10-15-33/h17-20,24,29,34-35H,5-16,21H2,1-4H3.
What are the key properties of 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol has a molecular weight of 490.73 g/mol, XLogP of 8.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]-(oxolan-3-yl)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol is sourced from PubChem (CID 21020918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).