trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol

C21H34O — CID 15289749

IUPACtrans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol
SMILESCC(C)(C)c1cc(C[C@@H]2CCCC[C@@H]2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H34O/c1-20(2,3)17-12-15(13-18(14-17)21(4,5)6)11-16-9-7-8-10-19(16)22/h12-14,16,19,22H,7-11H2,1-6H3/t16-,19-/m0/s1
InChIKeyBFOJTQBQQILUOC-LPHOPBHVSA-N
MW302.50 g/mol
LogP5.38
Rot. Bonds2

About trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol

trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol (PubChem CID 15289749) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol
PubChem CID15289749
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Nametrans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol
SMILESCC(C)(C)c1cc(C[C@@H]2CCCC[C@@H]2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H34O/c1-20(2,3)17-12-15(13-18(14-17)21(4,5)6)11-16-9-7-8-10-19(16)22/h12-14,16,19,22H,7-11H2,1-6H3/t16-,19-/m0/s1
InChIKeyBFOJTQBQQILUOC-LPHOPBHVSA-N
XLogP5.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol (CID 15289749) is trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol is CC(C)(C)c1cc(C[C@@H]2CCCC[C@@H]2O)cc(C(C)(C)C)c1.
What is the InChIKey of trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol?
The InChIKey is BFOJTQBQQILUOC-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H34O/c1-20(2,3)17-12-15(13-18(14-17)21(4,5)6)11-16-9-7-8-10-19(16)22/h12-14,16,19,22H,7-11H2,1-6H3/t16-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol?
trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol has a molecular weight of 302.50 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 15289749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).